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7488-99-5 molecular structure
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1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene

ChemBase ID: 125710
Molecular Formular: C40H56
Molecular Mass: 536.87264
Monoisotopic Mass: 536.43820179
SMILES and InChIs

SMILES:
CC1=CCCC(C)(C)C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C)/C
Canonical SMILES:
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(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/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3
InChIKey:
ANVAOWXLWRTKGA-UHFFFAOYSA-N

Cite this record

CBID:125710 http://www.chembase.cn/molecule-125710.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene
IUPAC Traditional name
1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene
Synonyms
Alpha-Carotene
CAS Number
7488-99-5
PubChem SID
162220060
PubChem CID
6419725
4369188
CHEBI ID
28425
Chemspider ID
3571861
Unique Ingredient Identifier
45XWE1Z69V
Wikipedia Title
Alpha-Carotene

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 11.167739  LogD (pH = 7.4) 11.167739 
Log P 11.167739  Molar Refractivity 191.8784 cm3
Polarizability 70.62342 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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