3-[4-(4-butylcyclohexyl)cyclohexyl]-6-[4-(difluoromethyl)cyclohexyl]-1-methylcyclohexene

C30H50F2 — CID 70797404

IUPAC3-[4-(4-butylcyclohexyl)cyclohexyl]-6-[4-(difluoromethyl)cyclohexyl]-1-methylcyclohexene
SMILESCCCCC1CCC(C2CCC(C3C=C(C)C(C4CCC(C(F)F)CC4)CC3)CC2)CC1
InChIInChI=1S/C30H50F2/c1-3-4-5-22-6-8-23(9-7-22)24-10-12-25(13-11-24)28-18-19-29(21(2)20-28)26-14-16-27(17-15-26)30(31)32/h20,22-30H,3-19H2,1-2H3
InChIKeyQOHMIEHWYDDXDR-UHFFFAOYSA-N
MW448.73 g/mol
LogP9.83
Rot. Bonds7

About 3-[4-(4-butylcyclohexyl)cyclohexyl]-6-[4-(difluoromethyl)cyclohexyl]-1-methylcyclohexene

3-[4-(4-butylcyclohexyl)cyclohexyl]-6-[4-(difluoromethyl)cyclohexyl]-1-methylcyclohexene (PubChem CID 70797404) has the molecular formula C30H50F2 and a molecular weight of 448.73 g/mol. Its IUPAC name is 3-[4-(4-butylcyclohexyl)cyclohexyl]-6-[4-(difluoromethyl)cyclohexyl]-1-methylcyclohexene.

Molecular Properties

Compound Name3-[4-(4-butylcyclohexyl)cyclohexyl]-6-[4-(difluoromethyl)cyclohexyl]-1-methylcyclohexene
PubChem CID70797404
Molecular FormulaC30H50F2
Molecular Weight448.73 g/mol
Exact Mass448.39
IUPAC Name3-[4-(4-butylcyclohexyl)cyclohexyl]-6-[4-(difluoromethyl)cyclohexyl]-1-methylcyclohexene
SMILESCCCCC1CCC(C2CCC(C3C=C(C)C(C4CCC(C(F)F)CC4)CC3)CC2)CC1
InChIInChI=1S/C30H50F2/c1-3-4-5-22-6-8-23(9-7-22)24-10-12-25(13-11-24)28-18-19-29(21(2)20-28)26-14-16-27(17-15-26)30(31)32/h20,22-30H,3-19H2,1-2H3
InChIKeyQOHMIEHWYDDXDR-UHFFFAOYSA-N
XLogP9.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.73
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-butylcyclohexyl)cyclohexyl]-6-[4-(difluoromethyl)cyclohexyl]-1-methylcyclohexene?
The IUPAC name of 3-[4-(4-butylcyclohexyl)cyclohexyl]-6-[4-(difluoromethyl)cyclohexyl]-1-methylcyclohexene (CID 70797404) is 3-[4-(4-butylcyclohexyl)cyclohexyl]-6-[4-(difluoromethyl)cyclohexyl]-1-methylcyclohexene.
What is the SMILES notation for 3-[4-(4-butylcyclohexyl)cyclohexyl]-6-[4-(difluoromethyl)cyclohexyl]-1-methylcyclohexene?
The canonical SMILES for 3-[4-(4-butylcyclohexyl)cyclohexyl]-6-[4-(difluoromethyl)cyclohexyl]-1-methylcyclohexene is CCCCC1CCC(C2CCC(C3C=C(C)C(C4CCC(C(F)F)CC4)CC3)CC2)CC1.
What is the InChIKey of 3-[4-(4-butylcyclohexyl)cyclohexyl]-6-[4-(difluoromethyl)cyclohexyl]-1-methylcyclohexene?
The InChIKey is QOHMIEHWYDDXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50F2/c1-3-4-5-22-6-8-23(9-7-22)24-10-12-25(13-11-24)28-18-19-29(21(2)20-28)26-14-16-27(17-15-26)30(31)32/h20,22-30H,3-19H2,1-2H3.
What are the key properties of 3-[4-(4-butylcyclohexyl)cyclohexyl]-6-[4-(difluoromethyl)cyclohexyl]-1-methylcyclohexene?
3-[4-(4-butylcyclohexyl)cyclohexyl]-6-[4-(difluoromethyl)cyclohexyl]-1-methylcyclohexene has a molecular weight of 448.73 g/mol, XLogP of 9.83, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-butylcyclohexyl)cyclohexyl]-6-[4-(difluoromethyl)cyclohexyl]-1-methylcyclohexene is sourced from PubChem (CID 70797404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).