2-(3,4-dimethoxyphenyl)-4,6-dioxocyclohexane-1-carboxylic acid

C15H16O6 — CID 150863388

IUPAC2-(3,4-dimethoxyphenyl)-4,6-dioxocyclohexane-1-carboxylic acid
SMILESCOc1ccc(C2CC(=O)CC(=O)C2C(=O)O)cc1OC
InChIInChI=1S/C15H16O6/c1-20-12-4-3-8(5-13(12)21-2)10-6-9(16)7-11(17)14(10)15(18)19/h3-5,10,14H,6-7H2,1-2H3,(H,18,19)
InChIKeyKSNOSOHWMOYMRH-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.42
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-4,6-dioxocyclohexane-1-carboxylic acid

2-(3,4-dimethoxyphenyl)-4,6-dioxocyclohexane-1-carboxylic acid (PubChem CID 150863388) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4,6-dioxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4,6-dioxocyclohexane-1-carboxylic acid
PubChem CID150863388
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name2-(3,4-dimethoxyphenyl)-4,6-dioxocyclohexane-1-carboxylic acid
SMILESCOc1ccc(C2CC(=O)CC(=O)C2C(=O)O)cc1OC
InChIInChI=1S/C15H16O6/c1-20-12-4-3-8(5-13(12)21-2)10-6-9(16)7-11(17)14(10)15(18)19/h3-5,10,14H,6-7H2,1-2H3,(H,18,19)
InChIKeyKSNOSOHWMOYMRH-UHFFFAOYSA-N
XLogP1.42
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid
CID 124747006
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
(3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124858013
cis-(1R,2R)-1-amino-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 95002452
(8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
CID 52905656
(1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
CID 10364225
cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 125470953
(1R)-1-[(1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]ethanol
CID 28912472
2-(3,4-dimethoxyphenyl)cyclopropane-1-carbaldehyde
CID 22347501
2-(4-methylphenyl)-4,6-dioxocyclohexane-1-carboxylate
CID 21491886
(2R,3R)-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxylic acid
CID 16765282
8-(3,4-dimethoxyphenyl)-4-methoxy-9,9-dimethyl-7,8-dihydro-5H-benzo[7]annulen-6-one
CID 19388232

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4,6-dioxocyclohexane-1-carboxylic acid?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4,6-dioxocyclohexane-1-carboxylic acid (CID 150863388) is 2-(3,4-dimethoxyphenyl)-4,6-dioxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4,6-dioxocyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4,6-dioxocyclohexane-1-carboxylic acid is COc1ccc(C2CC(=O)CC(=O)C2C(=O)O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4,6-dioxocyclohexane-1-carboxylic acid?
The InChIKey is KSNOSOHWMOYMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6/c1-20-12-4-3-8(5-13(12)21-2)10-6-9(16)7-11(17)14(10)15(18)19/h3-5,10,14H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 2-(3,4-dimethoxyphenyl)-4,6-dioxocyclohexane-1-carboxylic acid?
2-(3,4-dimethoxyphenyl)-4,6-dioxocyclohexane-1-carboxylic acid has a molecular weight of 292.29 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4,6-dioxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 150863388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).