1-(2,2-difluoroethenyl)-4-(4-undecoxycyclohexyl)cyclohexane

C25H44F2O — CID 19842897

IUPAC1-(2,2-difluoroethenyl)-4-(4-undecoxycyclohexyl)cyclohexane
SMILESCCCCCCCCCCCOC1CCC(C2CCC(C=C(F)F)CC2)CC1
InChIInChI=1S/C25H44F2O/c1-2-3-4-5-6-7-8-9-10-19-28-24-17-15-23(16-18-24)22-13-11-21(12-14-22)20-25(26)27/h20-24H,2-19H2,1H3
InChIKeyCDOSMSDRUBIAAZ-UHFFFAOYSA-N
MW398.62 g/mol
LogP8.68
Rot. Bonds13

About 1-(2,2-difluoroethenyl)-4-(4-undecoxycyclohexyl)cyclohexane

1-(2,2-difluoroethenyl)-4-(4-undecoxycyclohexyl)cyclohexane (PubChem CID 19842897) has the molecular formula C25H44F2O and a molecular weight of 398.62 g/mol. Its IUPAC name is 1-(2,2-difluoroethenyl)-4-(4-undecoxycyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(2,2-difluoroethenyl)-4-(4-undecoxycyclohexyl)cyclohexane
PubChem CID19842897
Molecular FormulaC25H44F2O
Molecular Weight398.62 g/mol
Exact Mass398.34
IUPAC Name1-(2,2-difluoroethenyl)-4-(4-undecoxycyclohexyl)cyclohexane
SMILESCCCCCCCCCCCOC1CCC(C2CCC(C=C(F)F)CC2)CC1
InChIInChI=1S/C25H44F2O/c1-2-3-4-5-6-7-8-9-10-19-28-24-17-15-23(16-18-24)22-13-11-21(12-14-22)20-25(26)27/h20-24H,2-19H2,1H3
InChIKeyCDOSMSDRUBIAAZ-UHFFFAOYSA-N
XLogP8.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.62
LogP ≤ 58.68
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-(2,2-difluoroethenyl)-4-(4-undecoxycyclohexyl)cyclohexane?
The IUPAC name of 1-(2,2-difluoroethenyl)-4-(4-undecoxycyclohexyl)cyclohexane (CID 19842897) is 1-(2,2-difluoroethenyl)-4-(4-undecoxycyclohexyl)cyclohexane.
What is the SMILES notation for 1-(2,2-difluoroethenyl)-4-(4-undecoxycyclohexyl)cyclohexane?
The canonical SMILES for 1-(2,2-difluoroethenyl)-4-(4-undecoxycyclohexyl)cyclohexane is CCCCCCCCCCCOC1CCC(C2CCC(C=C(F)F)CC2)CC1.
What is the InChIKey of 1-(2,2-difluoroethenyl)-4-(4-undecoxycyclohexyl)cyclohexane?
The InChIKey is CDOSMSDRUBIAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44F2O/c1-2-3-4-5-6-7-8-9-10-19-28-24-17-15-23(16-18-24)22-13-11-21(12-14-22)20-25(26)27/h20-24H,2-19H2,1H3.
What are the key properties of 1-(2,2-difluoroethenyl)-4-(4-undecoxycyclohexyl)cyclohexane?
1-(2,2-difluoroethenyl)-4-(4-undecoxycyclohexyl)cyclohexane has a molecular weight of 398.62 g/mol, XLogP of 8.68, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethenyl)-4-(4-undecoxycyclohexyl)cyclohexane is sourced from PubChem (CID 19842897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).