3-methoxy-4,4-dimethylcyclohexene

C9H16O — CID 558570

IUPAC3-methoxy-4,4-dimethylcyclohexene
SMILESCOC1C=CCCC1(C)C
InChIInChI=1S/C9H16O/c1-9(2)7-5-4-6-8(9)10-3/h4,6,8H,5,7H2,1-3H3
InChIKeyNBSZDWBOWRDUTR-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.38
Rot. Bonds1

About 3-methoxy-4,4-dimethylcyclohexene

3-methoxy-4,4-dimethylcyclohexene (PubChem CID 558570) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 3-methoxy-4,4-dimethylcyclohexene.

Molecular Properties

Compound Name3-methoxy-4,4-dimethylcyclohexene
PubChem CID558570
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name3-methoxy-4,4-dimethylcyclohexene
SMILESCOC1C=CCCC1(C)C
InChIInChI=1S/C9H16O/c1-9(2)7-5-4-6-8(9)10-3/h4,6,8H,5,7H2,1-3H3
InChIKeyNBSZDWBOWRDUTR-UHFFFAOYSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methoxy-4,4-dimethylcyclohexene 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 3-methoxy-4,4-dimethylcyclohexene?
The IUPAC name of 3-methoxy-4,4-dimethylcyclohexene (CID 558570) is 3-methoxy-4,4-dimethylcyclohexene.
What is the SMILES notation for 3-methoxy-4,4-dimethylcyclohexene?
The canonical SMILES for 3-methoxy-4,4-dimethylcyclohexene is COC1C=CCCC1(C)C.
What is the InChIKey of 3-methoxy-4,4-dimethylcyclohexene?
The InChIKey is NBSZDWBOWRDUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-9(2)7-5-4-6-8(9)10-3/h4,6,8H,5,7H2,1-3H3.
What are the key properties of 3-methoxy-4,4-dimethylcyclohexene?
3-methoxy-4,4-dimethylcyclohexene has a molecular weight of 140.23 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4,4-dimethylcyclohexene is sourced from PubChem (CID 558570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).