5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane

C24H38F2O — CID 20599945

IUPAC5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane
SMILESC/C=C/CCC1CCC(C2CCC(C3CCC(C=C(F)F)CC3)CC2)CO1
InChIInChI=1S/C24H38F2O/c1-2-3-4-5-23-15-14-22(17-27-23)21-12-10-20(11-13-21)19-8-6-18(7-9-19)16-24(25)26/h2-3,16,18-23H,4-15,17H2,1H3/b3-2+
InChIKeyZHKIBVHAYMPQJK-NSCUHMNNSA-N
MW380.56 g/mol
LogP7.53
Rot. Bonds6

About 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane

5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane (PubChem CID 20599945) has the molecular formula C24H38F2O and a molecular weight of 380.56 g/mol. Its IUPAC name is 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane.

Molecular Properties

Compound Name5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane
PubChem CID20599945
Molecular FormulaC24H38F2O
Molecular Weight380.56 g/mol
Exact Mass380.29
IUPAC Name5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane
SMILESC/C=C/CCC1CCC(C2CCC(C3CCC(C=C(F)F)CC3)CC2)CO1
InChIInChI=1S/C24H38F2O/c1-2-3-4-5-23-15-14-22(17-27-23)21-12-10-20(11-13-21)19-8-6-18(7-9-19)16-24(25)26/h2-3,16,18-23H,4-15,17H2,1H3/b3-2+
InChIKeyZHKIBVHAYMPQJK-NSCUHMNNSA-N
XLogP7.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.56
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane?
The IUPAC name of 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane (CID 20599945) is 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane.
What is the SMILES notation for 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane?
The canonical SMILES for 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane is C/C=C/CCC1CCC(C2CCC(C3CCC(C=C(F)F)CC3)CC2)CO1.
What is the InChIKey of 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane?
The InChIKey is ZHKIBVHAYMPQJK-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H38F2O/c1-2-3-4-5-23-15-14-22(17-27-23)21-12-10-20(11-13-21)19-8-6-18(7-9-19)16-24(25)26/h2-3,16,18-23H,4-15,17H2,1H3/b3-2+.
What are the key properties of 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane?
5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane has a molecular weight of 380.56 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane is sourced from PubChem (CID 20599945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).