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2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl acetate 5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-en-1-yl acetate
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ChemBase ID:
111225
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Molecular Formular:
C34H52O4
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Molecular Mass:
524.77428
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Monoisotopic Mass:
524.38656014
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SMILES and InChIs
SMILES:
CC(=O)OC/C(=C/CCC1(C)C2CCC(C2)C1=C)/C.CC(=O)OC/C(=C/CCC1(C)C2CC3C(C2)C13C)/C
Canonical SMILES:
C/C(=C\CCC1(C)C2CC3C1(C)C3C2)/COC(=O)C.C/C(=C\CCC1(C)C2CCC(C1=C)C2)/COC(=O)C
InChI:
InChI=1S/2C17H26O2/c1-11(10-19-12(2)18)6-5-7-16(3)13-8-14-15(9-13)17(14,16)4;1-12(11-19-14(3)18)6-5-9-17(4)13(2)15-7-8-16(17)10-15/h6,13-15H,5,7-10H2,1-4H3;6,15-16H,2,5,7-11H2,1,3-4H3
InChIKey:
ZUPBLUYKASBIGF-UHFFFAOYSA-N
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Cite this record
CBID:111225 http://www.chembase.cn/molecule-111225.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl acetate 5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-en-1-yl acetate
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IUPAC Traditional name
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2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl acetate 5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-en-1-yl acetate
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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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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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1
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H Donor
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0
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LogD (pH = 5.5)
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3.6796637
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LogD (pH = 7.4)
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3.6796637
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Log P
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3.6796637
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Molar Refractivity
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78.3786 cm3
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Polarizability
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30.87284 Å3
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Polar Surface Area
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26.3 Å2
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Rotatable Bonds
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12
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent