3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylic acid

C9H10O5 — CID 91320259

IUPAC3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylic acid
SMILESCC1=CC(=O)CC(C(=O)O)(C(=O)O)C1
InChIInChI=1S/C9H10O5/c1-5-2-6(10)4-9(3-5,7(11)12)8(13)14/h2H,3-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyVQSZXJFLDXZASF-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.45
Rot. Bonds2

About 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylic acid

3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylic acid (PubChem CID 91320259) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylic acid.

Molecular Properties

Compound Name3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylic acid
PubChem CID91320259
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylic acid
SMILESCC1=CC(=O)CC(C(=O)O)(C(=O)O)C1
InChIInChI=1S/C9H10O5/c1-5-2-6(10)4-9(3-5,7(11)12)8(13)14/h2H,3-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyVQSZXJFLDXZASF-UHFFFAOYSA-N
XLogP0.45
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.45
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

Methylcyclohexenedicarboxylic acid
CID 67172707
Dimethyl 2-(4-methylpent-3-enyl)-2-(2-oxopropyl)propanedioate
CID 11323184
Methyl 1,3-dimethyl-2,5-dioxocyclohex-3-ene-1-carboxylate
CID 14482966
Diisopropyl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate
CID 102388463
2-Buta-2,3-dienyl-2-(2-oxobutyl)propanedioic acid
CID 18374002
4-Methyl-2,6-dioxocyclohex-3-ene-1-carboxylic acid
CID 20270064
1-(1-Carboxyethyl)-2-oxocyclohex-3-ene-1-carboxylic acid
CID 21454183
2-(4-Isobutyl-1-carboxy-2-oxocyclohex-3-enyl)propionic acid
CID 21454187
4,6,6-Trimethyl-2-oxocyclohex-3-ene-1-carboxylic acid
CID 23008756
Dimethyl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate
CID 25105108
(1S,4R,4aS,8aR)-1,4-dimethyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carboxylic acid
CID 59071612
(1S,4R,4aS,8aS)-1,4-dimethyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carboxylic acid
CID 59071615

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylic acid?
The IUPAC name of 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylic acid (CID 91320259) is 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylic acid.
What is the SMILES notation for 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylic acid?
The canonical SMILES for 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylic acid is CC1=CC(=O)CC(C(=O)O)(C(=O)O)C1.
What is the InChIKey of 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylic acid?
The InChIKey is VQSZXJFLDXZASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-5-2-6(10)4-9(3-5,7(11)12)8(13)14/h2H,3-4H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylic acid?
3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylic acid has a molecular weight of 198.17 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylic acid is sourced from PubChem (CID 91320259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).