1-hydroxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid

C9H12O4 — CID 172796847

IUPAC1-hydroxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid
SMILESCC1(C)CC=CC(=O)C1(O)C(=O)O
InChIInChI=1S/C9H12O4/c1-8(2)5-3-4-6(10)9(8,13)7(11)12/h3-4,13H,5H2,1-2H3,(H,11,12)
InChIKeyQHYHWJXIGFBIOB-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.36
Rot. Bonds1

About 1-hydroxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid

1-hydroxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid (PubChem CID 172796847) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1-hydroxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid
PubChem CID172796847
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name1-hydroxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid
SMILESCC1(C)CC=CC(=O)C1(O)C(=O)O
InChIInChI=1S/C9H12O4/c1-8(2)5-3-4-6(10)9(8,13)7(11)12/h3-4,13H,5H2,1-2H3,(H,11,12)
InChIKeyQHYHWJXIGFBIOB-UHFFFAOYSA-N
XLogP0.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S)-1-hydroxy-2-oxocyclohex-3-ene-1-carboxylate
CID 130636775
1-Hydroxy-6-oxocyclohex-3-ene-1-carboxylic acid
CID 10057750
6,6-Dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid
CID 18421594
1-Ethyl-6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid
CID 57240110
1-Methyl-2-oxocyclohex-3-ene-1-carboxylic acid
CID 123918146
1-Hydroxy-3-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylic acid
CID 152059182
(2R,3R)-2,3-di(but-2-enoyl)-2,3-dihydroxybutanedioic acid
CID 154210618
2,3-Di(but-2-enoyl)-2,3-dihydroxybutanedioic acid
CID 163758502
2-Acetyl-2-acetyloxy-3-tert-butylhex-4-enoic acid
CID 173184151
(1R)-1-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid
CID 10844626
1-[(2E)-2-butenoyl]-2,6,6-trimethyl-3-cyclohexene-1-carboxylic acid
CID 24977270
1-[(Z)-but-2-enoyl]-2,6,6-trimethylcyclohex-3-ene-1-carboxylic acid
CID 82254363

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 1-hydroxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid (CID 172796847) is 1-hydroxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-hydroxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 1-hydroxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid is CC1(C)CC=CC(=O)C1(O)C(=O)O.
What is the InChIKey of 1-hydroxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid?
The InChIKey is QHYHWJXIGFBIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-8(2)5-3-4-6(10)9(8,13)7(11)12/h3-4,13H,5H2,1-2H3,(H,11,12).
What are the key properties of 1-hydroxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid?
1-hydroxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 172796847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).