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1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene
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ChemBase ID:
127276
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Molecular Formular:
C40H56
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Molecular Mass:
536.87264
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Monoisotopic Mass:
536.43820179
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SMILES and InChIs
SMILES:
C1(=CCCC(C)(C)C1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1C(=CCCC1(C)C)C)\C)\C)/C)/C)C
Canonical SMILES:
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1C(=CCCC1(C)C)C)/C)/C)/C=C/C=C(/C=C/C1C(=CCCC1(C)C)C)\C
InChI:
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-28,37-38H,15-16,29-30H2,1-10H3
InChIKey:
QABFXOMOOYWZLZ-UHFFFAOYSA-N
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Cite this record
CBID:127276 http://www.chembase.cn/molecule-127276.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene
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IUPAC Traditional name
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1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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0
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H Donor
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0
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LogD (pH = 5.5)
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11.211397
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LogD (pH = 7.4)
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11.211397
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Log P
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11.211397
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Molar Refractivity
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192.145 cm3
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Polarizability
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70.62342 Å3
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Polar Surface Area
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0.0 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent