3-methylcyclohexan-1-one

C7H12O — CID 11567

IUPAC3-methylcyclohexan-1-one
SMILESCC1CCCC(=O)C1
InChIInChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3
InChIKeyUJBOOUHRTQVGRU-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.77
Rot. Bonds

About 3-methylcyclohexan-1-one

3-methylcyclohexan-1-one (PubChem CID 11567) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 3-methylcyclohexan-1-one.

Molecular Properties

Compound Name3-methylcyclohexan-1-one
PubChem CID11567
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name3-methylcyclohexan-1-one
SMILESCC1CCCC(=O)C1
InChIInChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3
InChIKeyUJBOOUHRTQVGRU-UHFFFAOYSA-N
XLogP1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-methylcyclohexan-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

Related Compounds

2-Methylcyclohexanone
CID 11419
4-Methylcyclohexanone
CID 11525
1-Methyl-2,3-cyclohexadione
CID 3321360
4-Propylcyclohexanone
CID 142482
4-Methyl-2-hexanone
CID 7754
4-Methyl-2-heptanone
CID 94317
2-Methyl-1,3-cyclohexanedione
CID 70945
2,6-Dimethylcyclohexanone
CID 17780
Cyclohexyl methyl ketone
CID 13207
3,5-Dimethylcyclohexanone
CID 137544
4-Isopropylcyclohexanone
CID 79488
2-Ethylcyclohexanone
CID 20474

Frequently Asked Questions

What is the IUPAC name of 3-methylcyclohexan-1-one?
The IUPAC name of 3-methylcyclohexan-1-one (CID 11567) is 3-methylcyclohexan-1-one.
What is the SMILES notation for 3-methylcyclohexan-1-one?
The canonical SMILES for 3-methylcyclohexan-1-one is CC1CCCC(=O)C1.
What is the InChIKey of 3-methylcyclohexan-1-one?
The InChIKey is UJBOOUHRTQVGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3.
What are the key properties of 3-methylcyclohexan-1-one?
3-methylcyclohexan-1-one has a molecular weight of 112.17 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclohexan-1-one is sourced from PubChem (CID 11567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).