2,3-dihydroxy-3-methylcyclohexan-1-one

C7H12O3 — CID 85393180

IUPAC2,3-dihydroxy-3-methylcyclohexan-1-one
SMILESCC1(O)CCCC(=O)C1O
InChIInChI=1S/C7H12O3/c1-7(10)4-2-3-5(8)6(7)9/h6,9-10H,2-4H2,1H3
InChIKeyDZUTVOAFOOWEKR-UHFFFAOYSA-N
MW144.17 g/mol
LogP-0.15
Rot. Bonds

About 2,3-dihydroxy-3-methylcyclohexan-1-one

2,3-dihydroxy-3-methylcyclohexan-1-one (PubChem CID 85393180) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2,3-dihydroxy-3-methylcyclohexan-1-one.

Molecular Properties

Compound Name2,3-dihydroxy-3-methylcyclohexan-1-one
PubChem CID85393180
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name2,3-dihydroxy-3-methylcyclohexan-1-one
SMILESCC1(O)CCCC(=O)C1O
InChIInChI=1S/C7H12O3/c1-7(10)4-2-3-5(8)6(7)9/h6,9-10H,2-4H2,1H3
InChIKeyDZUTVOAFOOWEKR-UHFFFAOYSA-N
XLogP-0.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-hydroxy-2-methylcyclopentan-1-one
CID 13397596
3-hydroxy-2,2-dimethyloxan-4-one
CID 14977609
(1R,4S,6S)-6-hydroxy-4,6-dimethylbicyclo[2.2.2]octan-2-one
CID 15190336
2,3,3-trihydroxy-2-methylcyclohexan-1-one
CID 67931536
(1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 140980902
7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 18944466
3-ethyl-3-hydroxy-2-methylcyclohexan-1-one
CID 138972637
4a-hydroxy-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 91357304
(4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
CID 22843968
(1S,6R)-1-methylbicyclo[4.2.0]octane-2,5-dione
CID 130906162
(2S)-2-tert-butyl-2-methylcyclopentan-1-one
CID 58159062
5-hydroxy-4a,8a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 130149139

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-methylcyclohexan-1-one?
The IUPAC name of 2,3-dihydroxy-3-methylcyclohexan-1-one (CID 85393180) is 2,3-dihydroxy-3-methylcyclohexan-1-one.
What is the SMILES notation for 2,3-dihydroxy-3-methylcyclohexan-1-one?
The canonical SMILES for 2,3-dihydroxy-3-methylcyclohexan-1-one is CC1(O)CCCC(=O)C1O.
What is the InChIKey of 2,3-dihydroxy-3-methylcyclohexan-1-one?
The InChIKey is DZUTVOAFOOWEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-7(10)4-2-3-5(8)6(7)9/h6,9-10H,2-4H2,1H3.
What are the key properties of 2,3-dihydroxy-3-methylcyclohexan-1-one?
2,3-dihydroxy-3-methylcyclohexan-1-one has a molecular weight of 144.17 g/mol, XLogP of -0.15, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-methylcyclohexan-1-one is sourced from PubChem (CID 85393180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).