1-butoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane

C18H30F2O — CID 19842747

IUPAC1-butoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane
SMILESCCCCOC1CCC(C2CCC(C=C(F)F)CC2)CC1
InChIInChI=1S/C18H30F2O/c1-2-3-12-21-17-10-8-16(9-11-17)15-6-4-14(5-7-15)13-18(19)20/h13-17H,2-12H2,1H3
InChIKeyZYOIBRZPQATELI-UHFFFAOYSA-N
MW300.43 g/mol
LogP5.95
Rot. Bonds6

About 1-butoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane

1-butoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane (PubChem CID 19842747) has the molecular formula C18H30F2O and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-butoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-butoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane
PubChem CID19842747
Molecular FormulaC18H30F2O
Molecular Weight300.43 g/mol
Exact Mass300.23
IUPAC Name1-butoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane
SMILESCCCCOC1CCC(C2CCC(C=C(F)F)CC2)CC1
InChIInChI=1S/C18H30F2O/c1-2-3-12-21-17-10-8-16(9-11-17)15-6-4-14(5-7-15)13-18(19)20/h13-17H,2-12H2,1H3
InChIKeyZYOIBRZPQATELI-UHFFFAOYSA-N
XLogP5.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.43
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-butoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane (CID 19842747) is 1-butoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-butoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-butoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane is CCCCOC1CCC(C2CCC(C=C(F)F)CC2)CC1.
What is the InChIKey of 1-butoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane?
The InChIKey is ZYOIBRZPQATELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F2O/c1-2-3-12-21-17-10-8-16(9-11-17)15-6-4-14(5-7-15)13-18(19)20/h13-17H,2-12H2,1H3.
What are the key properties of 1-butoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane?
1-butoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane has a molecular weight of 300.43 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 19842747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).