5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]oxane

C25H40F2O — CID 20599925

IUPAC5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]oxane
SMILESC/C=C/C1CCC(CCC2CCC(C3CCC(CC=C(F)F)CC3)CO2)CC1
InChIInChI=1S/C25H40F2O/c1-2-3-19-4-6-20(7-5-19)10-15-24-16-14-23(18-28-24)22-12-8-21(9-13-22)11-17-25(26)27/h2-3,17,19-24H,4-16,18H2,1H3/b3-2+
InChIKeyDIGVZQGAHUGIET-NSCUHMNNSA-N
MW394.59 g/mol
LogP7.92
Rot. Bonds7

About 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]oxane

5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]oxane (PubChem CID 20599925) has the molecular formula C25H40F2O and a molecular weight of 394.59 g/mol. Its IUPAC name is 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]oxane.

Molecular Properties

Compound Name5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]oxane
PubChem CID20599925
Molecular FormulaC25H40F2O
Molecular Weight394.59 g/mol
Exact Mass394.30
IUPAC Name5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]oxane
SMILESC/C=C/C1CCC(CCC2CCC(C3CCC(CC=C(F)F)CC3)CO2)CC1
InChIInChI=1S/C25H40F2O/c1-2-3-19-4-6-20(7-5-19)10-15-24-16-14-23(18-28-24)22-12-8-21(9-13-22)11-17-25(26)27/h2-3,17,19-24H,4-16,18H2,1H3/b3-2+
InChIKeyDIGVZQGAHUGIET-NSCUHMNNSA-N
XLogP7.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.59
LogP ≤ 57.92
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-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]oxane?
The IUPAC name of 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]oxane (CID 20599925) is 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]oxane.
What is the SMILES notation for 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]oxane?
The canonical SMILES for 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]oxane is C/C=C/C1CCC(CCC2CCC(C3CCC(CC=C(F)F)CC3)CO2)CC1.
What is the InChIKey of 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]oxane?
The InChIKey is DIGVZQGAHUGIET-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H40F2O/c1-2-3-19-4-6-20(7-5-19)10-15-24-16-14-23(18-28-24)22-12-8-21(9-13-22)11-17-25(26)27/h2-3,17,19-24H,4-16,18H2,1H3/b3-2+.
What are the key properties of 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]oxane?
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]oxane has a molecular weight of 394.59 g/mol, XLogP of 7.92, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]oxane is sourced from PubChem (CID 20599925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).