2,5-dihydroxy-3-methylcyclohexan-1-one

C7H12O3 — CID 130036383

IUPAC2,5-dihydroxy-3-methylcyclohexan-1-one
SMILESCC1CC(O)CC(=O)C1O
InChIInChI=1S/C7H12O3/c1-4-2-5(8)3-6(9)7(4)10/h4-5,7-8,10H,2-3H2,1H3
InChIKeyIMCMYARSBWMZLG-UHFFFAOYSA-N
MW144.17 g/mol
LogP-0.29
Rot. Bonds

About 2,5-dihydroxy-3-methylcyclohexan-1-one

2,5-dihydroxy-3-methylcyclohexan-1-one (PubChem CID 130036383) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2,5-dihydroxy-3-methylcyclohexan-1-one.

Molecular Properties

Compound Name2,5-dihydroxy-3-methylcyclohexan-1-one
PubChem CID130036383
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name2,5-dihydroxy-3-methylcyclohexan-1-one
SMILESCC1CC(O)CC(=O)C1O
InChIInChI=1S/C7H12O3/c1-4-2-5(8)3-6(9)7(4)10/h4-5,7-8,10H,2-3H2,1H3
InChIKeyIMCMYARSBWMZLG-UHFFFAOYSA-N
XLogP-0.29
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 ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,4S)-2-methyl-6-methylidenecyclohexane-1,4-diol
CID 134964075
2-hydroxy-4,5-dimethylcyclohexan-1-one
CID 91573785
cis-(3S,5R)-3,5-dihydroxycyclohexan-1-one
CID 124561770
2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one
CID 130149053
(2S,3R,5S,7R)-2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one
CID 102074323
(4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one
CID 89030305
(2S,4R,5R)-4,5-dihydroxy-2-methylcyclohexan-1-one
CID 131160826
(1S,4S,6S)-4-hydroxy-1-methylbicyclo[4.1.0]heptan-2-one
CID 59968754
4-hydroxy-5-methyl-2-propan-2-ylcyclohexan-1-one
CID 525916
2,3-dimethylcyclobutan-1-one
CID 544588
cis-(2R,3S)-2,3-dimethylcyclobutan-1-one
CID 22213570
(3R,5S,6R,8S)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-one
CID 10036509

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-3-methylcyclohexan-1-one?
The IUPAC name of 2,5-dihydroxy-3-methylcyclohexan-1-one (CID 130036383) is 2,5-dihydroxy-3-methylcyclohexan-1-one.
What is the SMILES notation for 2,5-dihydroxy-3-methylcyclohexan-1-one?
The canonical SMILES for 2,5-dihydroxy-3-methylcyclohexan-1-one is CC1CC(O)CC(=O)C1O.
What is the InChIKey of 2,5-dihydroxy-3-methylcyclohexan-1-one?
The InChIKey is IMCMYARSBWMZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-4-2-5(8)3-6(9)7(4)10/h4-5,7-8,10H,2-3H2,1H3.
What are the key properties of 2,5-dihydroxy-3-methylcyclohexan-1-one?
2,5-dihydroxy-3-methylcyclohexan-1-one has a molecular weight of 144.17 g/mol, XLogP of -0.29, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3-methylcyclohexan-1-one is sourced from PubChem (CID 130036383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).