2-methylcyclohexan-1-one

C7H12O — CID 11419

IUPAC2-methylcyclohexan-1-one
SMILESCC1CCCCC1=O
InChIInChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
InChIKeyLFSAPCRASZRSKS-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.77
Rot. Bonds

About 2-methylcyclohexan-1-one

2-methylcyclohexan-1-one (PubChem CID 11419) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 2-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-methylcyclohexan-1-one
PubChem CID11419
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name2-methylcyclohexan-1-one
SMILESCC1CCCCC1=O
InChIInChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
InChIKeyLFSAPCRASZRSKS-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

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Related Compounds

3-Methylcyclohexanone
CID 11567
4-Methylcyclohexanone
CID 11525
2-sec-Butyl cyclohexanone
CID 61771
1-Methyl-2,3-cyclohexadione
CID 3321360
4-Propylcyclohexanone
CID 142482
Cyclohexyl methyl ketone
CID 13207
2-Methyl-1,3-cyclohexanedione
CID 70945
5-Methyl-2-octanone
CID 42802
3,5-Dimethylcyclohexanone
CID 137544
2,6-Dimethylcyclohexanone
CID 17780
2-Ethylcyclohexanone
CID 20474
2-Ethylcyclopentan-1-one
CID 92991

Frequently Asked Questions

What is the IUPAC name of 2-methylcyclohexan-1-one?
The IUPAC name of 2-methylcyclohexan-1-one (CID 11419) is 2-methylcyclohexan-1-one.
What is the SMILES notation for 2-methylcyclohexan-1-one?
The canonical SMILES for 2-methylcyclohexan-1-one is CC1CCCCC1=O.
What is the InChIKey of 2-methylcyclohexan-1-one?
The InChIKey is LFSAPCRASZRSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3.
What are the key properties of 2-methylcyclohexan-1-one?
2-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 2-methylcyclohexan-1-one is sourced from PubChem (CID 11419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).