4,5-dihydroxy-3-methylcyclohex-2-en-1-one

C7H10O3 — CID 91301326

IUPAC4,5-dihydroxy-3-methylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(O)C1O
InChIInChI=1S/C7H10O3/c1-4-2-5(8)3-6(9)7(4)10/h2,6-7,9-10H,3H2,1H3
InChIKeyXSYRJOIWCRQUFK-UHFFFAOYSA-N
MW142.15 g/mol
LogP-0.37
Rot. Bonds

About 4,5-dihydroxy-3-methylcyclohex-2-en-1-one

4,5-dihydroxy-3-methylcyclohex-2-en-1-one (PubChem CID 91301326) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 4,5-dihydroxy-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4,5-dihydroxy-3-methylcyclohex-2-en-1-one
PubChem CID91301326
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name4,5-dihydroxy-3-methylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(O)C1O
InChIInChI=1S/C7H10O3/c1-4-2-5(8)3-6(9)7(4)10/h2,6-7,9-10H,3H2,1H3
InChIKeyXSYRJOIWCRQUFK-UHFFFAOYSA-N
XLogP-0.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3-methylcyclohex-2-en-1-one?
The IUPAC name of 4,5-dihydroxy-3-methylcyclohex-2-en-1-one (CID 91301326) is 4,5-dihydroxy-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for 4,5-dihydroxy-3-methylcyclohex-2-en-1-one?
The canonical SMILES for 4,5-dihydroxy-3-methylcyclohex-2-en-1-one is CC1=CC(=O)CC(O)C1O.
What is the InChIKey of 4,5-dihydroxy-3-methylcyclohex-2-en-1-one?
The InChIKey is XSYRJOIWCRQUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-4-2-5(8)3-6(9)7(4)10/h2,6-7,9-10H,3H2,1H3.
What are the key properties of 4,5-dihydroxy-3-methylcyclohex-2-en-1-one?
4,5-dihydroxy-3-methylcyclohex-2-en-1-one has a molecular weight of 142.15 g/mol, XLogP of -0.37, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 91301326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).