5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane

C31H52F2O — CID 20599964

IUPAC5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane
SMILESCCC1CCC(C2CCC(CCCCC3CCC(C4CCC(C=C(F)F)CC4)CC3)CO2)CC1
InChIInChI=1S/C31H52F2O/c1-2-23-7-18-29(19-8-23)30-20-13-26(22-34-30)6-4-3-5-24-9-14-27(15-10-24)28-16-11-25(12-17-28)21-31(32)33/h21,23-30H,2-20,22H2,1H3
InChIKeyHDWHMGZAENSTTD-UHFFFAOYSA-N
MW478.75 g/mol
LogP9.95
Rot. Bonds9

About 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane

5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane (PubChem CID 20599964) has the molecular formula C31H52F2O and a molecular weight of 478.75 g/mol. Its IUPAC name is 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane.

Molecular Properties

Compound Name5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane
PubChem CID20599964
Molecular FormulaC31H52F2O
Molecular Weight478.75 g/mol
Exact Mass478.40
IUPAC Name5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane
SMILESCCC1CCC(C2CCC(CCCCC3CCC(C4CCC(C=C(F)F)CC4)CC3)CO2)CC1
InChIInChI=1S/C31H52F2O/c1-2-23-7-18-29(19-8-23)30-20-13-26(22-34-30)6-4-3-5-24-9-14-27(15-10-24)28-16-11-25(12-17-28)21-31(32)33/h21,23-30H,2-20,22H2,1H3
InChIKeyHDWHMGZAENSTTD-UHFFFAOYSA-N
XLogP9.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.75
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-propyloxane
CID 20599558
5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane
CID 20599965
2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane
CID 20599508
2-(2,2-difluoroethenyl)-5-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane
CID 20599451
5-[2-(4-ethylcyclohexyl)ethenyl]-2-(4-propylcyclohexyl)oxane
CID 76840358
5-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]-2-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]oxane
CID 123480399
5-(2,2-difluoroethenyl)-2-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]oxane
CID 20599869
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599496
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599483
2-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-ethenyloxane
CID 20599644
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane
CID 20599896
2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-pentyloxane
CID 58620696

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane?
The IUPAC name of 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane (CID 20599964) is 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane.
What is the SMILES notation for 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane?
The canonical SMILES for 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane is CCC1CCC(C2CCC(CCCCC3CCC(C4CCC(C=C(F)F)CC4)CC3)CO2)CC1.
What is the InChIKey of 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane?
The InChIKey is HDWHMGZAENSTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52F2O/c1-2-23-7-18-29(19-8-23)30-20-13-26(22-34-30)6-4-3-5-24-9-14-27(15-10-24)28-16-11-25(12-17-28)21-31(32)33/h21,23-30H,2-20,22H2,1H3.
What are the key properties of 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane?
5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane has a molecular weight of 478.75 g/mol, XLogP of 9.95, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane is sourced from PubChem (CID 20599964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).