6-hydroxy-6-methylcyclohex-4-ene-1,3-dione

C7H8O3 — CID 91102626

IUPAC6-hydroxy-6-methylcyclohex-4-ene-1,3-dione
SMILESCC1(O)C=CC(=O)CC1=O
InChIInChI=1S/C7H8O3/c1-7(10)3-2-5(8)4-6(7)9/h2-3,10H,4H2,1H3
InChIKeyKDFSGQWNRDEAKI-UHFFFAOYSA-N
MW140.14 g/mol
LogP-0.16
Rot. Bonds

About 6-hydroxy-6-methylcyclohex-4-ene-1,3-dione

6-hydroxy-6-methylcyclohex-4-ene-1,3-dione (PubChem CID 91102626) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 6-hydroxy-6-methylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name6-hydroxy-6-methylcyclohex-4-ene-1,3-dione
PubChem CID91102626
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name6-hydroxy-6-methylcyclohex-4-ene-1,3-dione
SMILESCC1(O)C=CC(=O)CC1=O
InChIInChI=1S/C7H8O3/c1-7(10)3-2-5(8)4-6(7)9/h2-3,10H,4H2,1H3
InChIKeyKDFSGQWNRDEAKI-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 6-hydroxy-6-methylcyclohex-4-ene-1,3-dione?
The IUPAC name of 6-hydroxy-6-methylcyclohex-4-ene-1,3-dione (CID 91102626) is 6-hydroxy-6-methylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 6-hydroxy-6-methylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 6-hydroxy-6-methylcyclohex-4-ene-1,3-dione is CC1(O)C=CC(=O)CC1=O.
What is the InChIKey of 6-hydroxy-6-methylcyclohex-4-ene-1,3-dione?
The InChIKey is KDFSGQWNRDEAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-7(10)3-2-5(8)4-6(7)9/h2-3,10H,4H2,1H3.
What are the key properties of 6-hydroxy-6-methylcyclohex-4-ene-1,3-dione?
6-hydroxy-6-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 6-hydroxy-6-methylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 91102626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).