3-hydroxy-2-methylcyclohexan-1-one

C7H12O2 — CID 58085536

IUPAC3-hydroxy-2-methylcyclohexan-1-one
SMILESCC1C(=O)CCCC1O
InChIInChI=1S/C7H12O2/c1-5-6(8)3-2-4-7(5)9/h5-6,8H,2-4H2,1H3
InChIKeyZBNASJDWWRBWPS-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.74
Rot. Bonds

About 3-hydroxy-2-methylcyclohexan-1-one

3-hydroxy-2-methylcyclohexan-1-one (PubChem CID 58085536) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-hydroxy-2-methylcyclohexan-1-one.

Molecular Properties

Compound Name3-hydroxy-2-methylcyclohexan-1-one
PubChem CID58085536
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3-hydroxy-2-methylcyclohexan-1-one
SMILESCC1C(=O)CCCC1O
InChIInChI=1S/C7H12O2/c1-5-6(8)3-2-4-7(5)9/h5-6,8H,2-4H2,1H3
InChIKeyZBNASJDWWRBWPS-UHFFFAOYSA-N
XLogP0.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methylcyclohexan-1-one?
The IUPAC name of 3-hydroxy-2-methylcyclohexan-1-one (CID 58085536) is 3-hydroxy-2-methylcyclohexan-1-one.
What is the SMILES notation for 3-hydroxy-2-methylcyclohexan-1-one?
The canonical SMILES for 3-hydroxy-2-methylcyclohexan-1-one is CC1C(=O)CCCC1O.
What is the InChIKey of 3-hydroxy-2-methylcyclohexan-1-one?
The InChIKey is ZBNASJDWWRBWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-5-6(8)3-2-4-7(5)9/h5-6,8H,2-4H2,1H3.
What are the key properties of 3-hydroxy-2-methylcyclohexan-1-one?
3-hydroxy-2-methylcyclohexan-1-one has a molecular weight of 128.17 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methylcyclohexan-1-one is sourced from PubChem (CID 58085536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).