2-(4,4-difluorobut-3-enyl)-5-(4-pentylcyclohexyl)oxane

C20H34F2O — CID 20599712

IUPAC2-(4,4-difluorobut-3-enyl)-5-(4-pentylcyclohexyl)oxane
SMILESCCCCCC1CCC(C2CCC(CCC=C(F)F)OC2)CC1
InChIInChI=1S/C20H34F2O/c1-2-3-4-6-16-9-11-17(12-10-16)18-13-14-19(23-15-18)7-5-8-20(21)22/h8,16-19H,2-7,9-15H2,1H3
InChIKeyQTWQRXAXEZPCKG-UHFFFAOYSA-N
MW328.49 g/mol
LogP6.73
Rot. Bonds8

About 2-(4,4-difluorobut-3-enyl)-5-(4-pentylcyclohexyl)oxane

2-(4,4-difluorobut-3-enyl)-5-(4-pentylcyclohexyl)oxane (PubChem CID 20599712) has the molecular formula C20H34F2O and a molecular weight of 328.49 g/mol. Its IUPAC name is 2-(4,4-difluorobut-3-enyl)-5-(4-pentylcyclohexyl)oxane.

Molecular Properties

Compound Name2-(4,4-difluorobut-3-enyl)-5-(4-pentylcyclohexyl)oxane
PubChem CID20599712
Molecular FormulaC20H34F2O
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name2-(4,4-difluorobut-3-enyl)-5-(4-pentylcyclohexyl)oxane
SMILESCCCCCC1CCC(C2CCC(CCC=C(F)F)OC2)CC1
InChIInChI=1S/C20H34F2O/c1-2-3-4-6-16-9-11-17(12-10-16)18-13-14-19(23-15-18)7-5-8-20(21)22/h8,16-19H,2-7,9-15H2,1H3
InChIKeyQTWQRXAXEZPCKG-UHFFFAOYSA-N
XLogP6.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(4,4-difluorobut-3-enyl)-5-(4-pentylcyclohexyl)oxane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorobut-3-enyl)-5-(4-pentylcyclohexyl)oxane?
The IUPAC name of 2-(4,4-difluorobut-3-enyl)-5-(4-pentylcyclohexyl)oxane (CID 20599712) is 2-(4,4-difluorobut-3-enyl)-5-(4-pentylcyclohexyl)oxane.
What is the SMILES notation for 2-(4,4-difluorobut-3-enyl)-5-(4-pentylcyclohexyl)oxane?
The canonical SMILES for 2-(4,4-difluorobut-3-enyl)-5-(4-pentylcyclohexyl)oxane is CCCCCC1CCC(C2CCC(CCC=C(F)F)OC2)CC1.
What is the InChIKey of 2-(4,4-difluorobut-3-enyl)-5-(4-pentylcyclohexyl)oxane?
The InChIKey is QTWQRXAXEZPCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F2O/c1-2-3-4-6-16-9-11-17(12-10-16)18-13-14-19(23-15-18)7-5-8-20(21)22/h8,16-19H,2-7,9-15H2,1H3.
What are the key properties of 2-(4,4-difluorobut-3-enyl)-5-(4-pentylcyclohexyl)oxane?
2-(4,4-difluorobut-3-enyl)-5-(4-pentylcyclohexyl)oxane has a molecular weight of 328.49 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorobut-3-enyl)-5-(4-pentylcyclohexyl)oxane is sourced from PubChem (CID 20599712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).