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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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).