4-(3,4-dimethylcyclohexyl)cyclohex-3-en-1-one

C14H22O — CID 83262378

IUPAC4-(3,4-dimethylcyclohexyl)cyclohex-3-en-1-one
SMILESCC1CCC(C2=CCC(=O)CC2)CC1C
InChIInChI=1S/C14H22O/c1-10-3-4-13(9-11(10)2)12-5-7-14(15)8-6-12/h5,10-11,13H,3-4,6-9H2,1-2H3
InChIKeyHNQMBMZYPQECPF-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.74
Rot. Bonds1

About 4-(3,4-dimethylcyclohexyl)cyclohex-3-en-1-one

4-(3,4-dimethylcyclohexyl)cyclohex-3-en-1-one (PubChem CID 83262378) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 4-(3,4-dimethylcyclohexyl)cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-(3,4-dimethylcyclohexyl)cyclohex-3-en-1-one
PubChem CID83262378
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name4-(3,4-dimethylcyclohexyl)cyclohex-3-en-1-one
SMILESCC1CCC(C2=CCC(=O)CC2)CC1C
InChIInChI=1S/C14H22O/c1-10-3-4-13(9-11(10)2)12-5-7-14(15)8-6-12/h5,10-11,13H,3-4,6-9H2,1-2H3
InChIKeyHNQMBMZYPQECPF-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(3,4-dimethylcyclohexyl)cyclohex-3-en-1-one 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 4-(3,4-dimethylcyclohexyl)cyclohex-3-en-1-one?
The IUPAC name of 4-(3,4-dimethylcyclohexyl)cyclohex-3-en-1-one (CID 83262378) is 4-(3,4-dimethylcyclohexyl)cyclohex-3-en-1-one.
What is the SMILES notation for 4-(3,4-dimethylcyclohexyl)cyclohex-3-en-1-one?
The canonical SMILES for 4-(3,4-dimethylcyclohexyl)cyclohex-3-en-1-one is CC1CCC(C2=CCC(=O)CC2)CC1C.
What is the InChIKey of 4-(3,4-dimethylcyclohexyl)cyclohex-3-en-1-one?
The InChIKey is HNQMBMZYPQECPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-10-3-4-13(9-11(10)2)12-5-7-14(15)8-6-12/h5,10-11,13H,3-4,6-9H2,1-2H3.
What are the key properties of 4-(3,4-dimethylcyclohexyl)cyclohex-3-en-1-one?
4-(3,4-dimethylcyclohexyl)cyclohex-3-en-1-one has a molecular weight of 206.33 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylcyclohexyl)cyclohex-3-en-1-one is sourced from PubChem (CID 83262378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).