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

C24H38F2O2 — CID 20599886

IUPAC5-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1OCC(CCC2CCC(C3CCC(CC=C(F)F)CC3)CC2)CO1
InChIInChI=1S/C24H38F2O2/c1-2-3-24-27-16-20(17-28-24)5-4-18-6-11-21(12-7-18)22-13-8-19(9-14-22)10-15-23(25)26/h2-3,15,18-22,24H,4-14,16-17H2,1H3/b3-2+
InChIKeyIALSGVQRRZXPGQ-NSCUHMNNSA-N
MW396.56 g/mol
LogP7.12
Rot. Bonds7

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

5-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-2-[(E)-prop-1-enyl]-1,3-dioxane (PubChem CID 20599886) has the molecular formula C24H38F2O2 and a molecular weight of 396.56 g/mol. Its IUPAC name is 5-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-2-[(E)-prop-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name5-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
PubChem CID20599886
Molecular FormulaC24H38F2O2
Molecular Weight396.56 g/mol
Exact Mass396.28
IUPAC Name5-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1OCC(CCC2CCC(C3CCC(CC=C(F)F)CC3)CC2)CO1
InChIInChI=1S/C24H38F2O2/c1-2-3-24-27-16-20(17-28-24)5-4-18-6-11-21(12-7-18)22-13-8-19(9-14-22)10-15-23(25)26/h2-3,15,18-22,24H,4-14,16-17H2,1H3/b3-2+
InChIKeyIALSGVQRRZXPGQ-NSCUHMNNSA-N
XLogP7.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-2-[(E)-prop-1-enyl]-1,3-dioxane?
The IUPAC name of 5-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-2-[(E)-prop-1-enyl]-1,3-dioxane (CID 20599886) is 5-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-2-[(E)-prop-1-enyl]-1,3-dioxane.
What is the SMILES notation for 5-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-2-[(E)-prop-1-enyl]-1,3-dioxane?
The canonical SMILES for 5-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-2-[(E)-prop-1-enyl]-1,3-dioxane is C/C=C/C1OCC(CCC2CCC(C3CCC(CC=C(F)F)CC3)CC2)CO1.
What is the InChIKey of 5-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-2-[(E)-prop-1-enyl]-1,3-dioxane?
The InChIKey is IALSGVQRRZXPGQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H38F2O2/c1-2-3-24-27-16-20(17-28-24)5-4-18-6-11-21(12-7-18)22-13-8-19(9-14-22)10-15-23(25)26/h2-3,15,18-22,24H,4-14,16-17H2,1H3/b3-2+.
What are the key properties of 5-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-2-[(E)-prop-1-enyl]-1,3-dioxane?
5-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-2-[(E)-prop-1-enyl]-1,3-dioxane has a molecular weight of 396.56 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-2-[(E)-prop-1-enyl]-1,3-dioxane is sourced from PubChem (CID 20599886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).