2,2-difluoro-3-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)ethyl]oxane

C15H24F2O — CID 54430411

IUPAC2,2-difluoro-3-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)ethyl]oxane
SMILESCC1=CCC(CCC2CCC(C)C(F)(F)O2)CC1
InChIInChI=1S/C15H24F2O/c1-11-3-6-13(7-4-11)8-10-14-9-5-12(2)15(16,17)18-14/h3,12-14H,4-10H2,1-2H3
InChIKeyWHBQESINXUDFOH-UHFFFAOYSA-N
MW258.35 g/mol
LogP4.92
Rot. Bonds3

About 2,2-difluoro-3-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)ethyl]oxane

2,2-difluoro-3-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)ethyl]oxane (PubChem CID 54430411) has the molecular formula C15H24F2O and a molecular weight of 258.35 g/mol. Its IUPAC name is 2,2-difluoro-3-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)ethyl]oxane.

Molecular Properties

Compound Name2,2-difluoro-3-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)ethyl]oxane
PubChem CID54430411
Molecular FormulaC15H24F2O
Molecular Weight258.35 g/mol
Exact Mass258.18
IUPAC Name2,2-difluoro-3-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)ethyl]oxane
SMILESCC1=CCC(CCC2CCC(C)C(F)(F)O2)CC1
InChIInChI=1S/C15H24F2O/c1-11-3-6-13(7-4-11)8-10-14-9-5-12(2)15(16,17)18-14/h3,12-14H,4-10H2,1-2H3
InChIKeyWHBQESINXUDFOH-UHFFFAOYSA-N
XLogP4.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-3-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)ethyl]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 2,2-difluoro-3-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)ethyl]oxane?
The IUPAC name of 2,2-difluoro-3-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)ethyl]oxane (CID 54430411) is 2,2-difluoro-3-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)ethyl]oxane.
What is the SMILES notation for 2,2-difluoro-3-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)ethyl]oxane?
The canonical SMILES for 2,2-difluoro-3-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)ethyl]oxane is CC1=CCC(CCC2CCC(C)C(F)(F)O2)CC1.
What is the InChIKey of 2,2-difluoro-3-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)ethyl]oxane?
The InChIKey is WHBQESINXUDFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2O/c1-11-3-6-13(7-4-11)8-10-14-9-5-12(2)15(16,17)18-14/h3,12-14H,4-10H2,1-2H3.
What are the key properties of 2,2-difluoro-3-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)ethyl]oxane?
2,2-difluoro-3-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)ethyl]oxane has a molecular weight of 258.35 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)ethyl]oxane is sourced from PubChem (CID 54430411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).