2-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene

C21H30 — CID 21304177

IUPAC2-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
SMILESC=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C21H30/c1-7-10-17(2)11-8-12-18(3)14-15-20-19(4)13-9-16-21(20,5)6/h7-8,10-12,14-15H,1,9,13,16H2,2-6H3/b11-8+,15-14+,17-10+,18-12+
InChIKeyYAPCPFGFCKSMKW-VAIZSXGKSA-N
MW282.47 g/mol
LogP6.70
Rot. Bonds5

About 2-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene

2-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene (PubChem CID 21304177) has the molecular formula C21H30 and a molecular weight of 282.47 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
PubChem CID21304177
Molecular FormulaC21H30
Molecular Weight282.47 g/mol
Exact Mass282.23
IUPAC Name2-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
SMILESC=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C21H30/c1-7-10-17(2)11-8-12-18(3)14-15-20-19(4)13-9-16-21(20,5)6/h7-8,10-12,14-15H,1,9,13,16H2,2-6H3/b11-8+,15-14+,17-10+,18-12+
InChIKeyYAPCPFGFCKSMKW-VAIZSXGKSA-N
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Beta-Carotene
CID 5280489
Beta-Phellandrene
CID 11142
Alpha-Carotene
CID 6419725
Elemene
CID 12309449
Torulene
CID 5281253
Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-
CID 89316
Axerophthene
CID 5287722
(6E)-6-((2E,4E,6E)-3,7-Dimethyl-2,4,6,8-nonatetraen-1-ylidene)-1,5,5-trimethylcyclohexene
CID 5287678
(-)-beta-Phellandrene
CID 443161
Sesquiphellandrene
CID 519764
delta-Selinene
CID 520383
gamma-Carotene
CID 5280791

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene (CID 21304177) is 2-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene is C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of 2-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene?
The InChIKey is YAPCPFGFCKSMKW-VAIZSXGKSA-N. The full InChI is InChI=1S/C21H30/c1-7-10-17(2)11-8-12-18(3)14-15-20-19(4)13-9-16-21(20,5)6/h7-8,10-12,14-15H,1,9,13,16H2,2-6H3/b11-8+,15-14+,17-10+,18-12+.
What are the key properties of 2-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene?
2-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene has a molecular weight of 282.47 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 21304177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).