2-[(1E,3E,5E,7E)-10,10-difluoro-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene

C21H28F2 — CID 132528098

IUPAC2-[(1E,3E,5E,7E)-10,10-difluoro-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C(F)F)C(C)(C)CCC1
InChIInChI=1S/C21H28F2/c1-16(8-6-9-17(2)12-14-20(22)23)11-13-19-18(3)10-7-15-21(19,4)5/h6,8-9,11-14H,7,10,15H2,1-5H3/b9-6+,13-11+,16-8+,17-12+
InChIKeyIRBOHBRDJXUOKE-QHGFFOOUSA-N
MW318.45 g/mol
LogP7.30
Rot. Bonds5

About 2-[(1E,3E,5E,7E)-10,10-difluoro-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene

2-[(1E,3E,5E,7E)-10,10-difluoro-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene (PubChem CID 132528098) has the molecular formula C21H28F2 and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E)-10,10-difluoro-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(1E,3E,5E,7E)-10,10-difluoro-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
PubChem CID132528098
Molecular FormulaC21H28F2
Molecular Weight318.45 g/mol
Exact Mass318.22
IUPAC Name2-[(1E,3E,5E,7E)-10,10-difluoro-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C(F)F)C(C)(C)CCC1
InChIInChI=1S/C21H28F2/c1-16(8-6-9-17(2)12-14-20(22)23)11-13-19-18(3)10-7-15-21(19,4)5/h6,8-9,11-14H,7,10,15H2,1-5H3/b9-6+,13-11+,16-8+,17-12+
InChIKeyIRBOHBRDJXUOKE-QHGFFOOUSA-N
XLogP7.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.45
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[(1E,3E,5E,7E)-10,10-difluoro-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene with MolForge

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Related Compounds

Torulene
CID 5281253
Axerophthene
CID 5287722
(6E)-6-((2E,4E,6E)-3,7-Dimethyl-2,4,6,8-nonatetraen-1-ylidene)-1,5,5-trimethylcyclohexene
CID 5287678
gamma-Carotene
CID 5280791
Beta-Zeacarotene
CID 5280790
2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimethylcyclohexene
CID 10218186
1,3,3-trimethyl-2-((1E,3E)-3-methylpenta-1,3-dien-1-yl)cyclohexene
CID 15143646
alpha-Elemene
CID 80048
1,3,3-Trimethyl-2-vinyl-1-cyclohexene
CID 584957
2-(3,7,12,16,20,24-Hexamethylpentacosa-1,3,5,7,9,11,15,19,21,23-decaenyl)-1,3,3-trimethylcyclohexene
CID 162931205
Megastigmatriene
CID 6430908
7',8',11',12'-Tetrahydro-gamma-carotene
CID 163184446

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7E)-10,10-difluoro-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(1E,3E,5E,7E)-10,10-difluoro-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene (CID 132528098) is 2-[(1E,3E,5E,7E)-10,10-difluoro-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(1E,3E,5E,7E)-10,10-difluoro-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(1E,3E,5E,7E)-10,10-difluoro-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C(F)F)C(C)(C)CCC1.
What is the InChIKey of 2-[(1E,3E,5E,7E)-10,10-difluoro-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene?
The InChIKey is IRBOHBRDJXUOKE-QHGFFOOUSA-N. The full InChI is InChI=1S/C21H28F2/c1-16(8-6-9-17(2)12-14-20(22)23)11-13-19-18(3)10-7-15-21(19,4)5/h6,8-9,11-14H,7,10,15H2,1-5H3/b9-6+,13-11+,16-8+,17-12+.
What are the key properties of 2-[(1E,3E,5E,7E)-10,10-difluoro-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene?
2-[(1E,3E,5E,7E)-10,10-difluoro-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene has a molecular weight of 318.45 g/mol, XLogP of 7.30, 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)-10,10-difluoro-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 132528098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).