2-hydroxy-5-methylcyclohex-4-ene-1,3-dione

C7H8O3 — CID 118609732

IUPAC2-hydroxy-5-methylcyclohex-4-ene-1,3-dione
SMILESCC1=CC(=O)C(O)C(=O)C1
InChIInChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2,7,10H,3H2,1H3
InChIKeyCKHBBEOESWPOOB-UHFFFAOYSA-N
MW140.14 g/mol
LogP-0.16
Rot. Bonds

About 2-hydroxy-5-methylcyclohex-4-ene-1,3-dione

2-hydroxy-5-methylcyclohex-4-ene-1,3-dione (PubChem CID 118609732) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 2-hydroxy-5-methylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-5-methylcyclohex-4-ene-1,3-dione
PubChem CID118609732
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name2-hydroxy-5-methylcyclohex-4-ene-1,3-dione
SMILESCC1=CC(=O)C(O)C(=O)C1
InChIInChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2,7,10H,3H2,1H3
InChIKeyCKHBBEOESWPOOB-UHFFFAOYSA-N
XLogP-0.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methylcyclohex-4-ene-1,3-dione?
The IUPAC name of 2-hydroxy-5-methylcyclohex-4-ene-1,3-dione (CID 118609732) is 2-hydroxy-5-methylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 2-hydroxy-5-methylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 2-hydroxy-5-methylcyclohex-4-ene-1,3-dione is CC1=CC(=O)C(O)C(=O)C1.
What is the InChIKey of 2-hydroxy-5-methylcyclohex-4-ene-1,3-dione?
The InChIKey is CKHBBEOESWPOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2,7,10H,3H2,1H3.
What are the key properties of 2-hydroxy-5-methylcyclohex-4-ene-1,3-dione?
2-hydroxy-5-methylcyclohex-4-ene-1,3-dione has a molecular weight of 140.14 g/mol, XLogP of -0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 118609732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).