2-(4-methylphenyl)-4,6-dioxocyclohexane-1-carboxylate

C14H13O4- — CID 21491886

IUPAC2-(4-methylphenyl)-4,6-dioxocyclohexane-1-carboxylate
SMILESCc1ccc(C2CC(=O)CC(=O)C2C(=O)[O-])cc1
InChIInChI=1S/C14H14O4/c1-8-2-4-9(5-3-8)11-6-10(15)7-12(16)13(11)14(17)18/h2-5,11,13H,6-7H2,1H3,(H,17,18)/p-1
InChIKeyHZOFHTRKWKOPCT-UHFFFAOYSA-M
MW245.25 g/mol
LogP0.38
Rot. Bonds2

About 2-(4-methylphenyl)-4,6-dioxocyclohexane-1-carboxylate

2-(4-methylphenyl)-4,6-dioxocyclohexane-1-carboxylate (PubChem CID 21491886) has the molecular formula C14H13O4- and a molecular weight of 245.25 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4,6-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-(4-methylphenyl)-4,6-dioxocyclohexane-1-carboxylate
PubChem CID21491886
Molecular FormulaC14H13O4-
Molecular Weight245.25 g/mol
Exact Mass245.08
IUPAC Name2-(4-methylphenyl)-4,6-dioxocyclohexane-1-carboxylate
SMILESCc1ccc(C2CC(=O)CC(=O)C2C(=O)[O-])cc1
InChIInChI=1S/C14H14O4/c1-8-2-4-9(5-3-8)11-6-10(15)7-12(16)13(11)14(17)18/h2-5,11,13H,6-7H2,1H3,(H,17,18)/p-1
InChIKeyHZOFHTRKWKOPCT-UHFFFAOYSA-M
XLogP0.38
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-methylphenyl)-4,6-dioxocyclohexane-1-carboxylate?
The IUPAC name of 2-(4-methylphenyl)-4,6-dioxocyclohexane-1-carboxylate (CID 21491886) is 2-(4-methylphenyl)-4,6-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for 2-(4-methylphenyl)-4,6-dioxocyclohexane-1-carboxylate?
The canonical SMILES for 2-(4-methylphenyl)-4,6-dioxocyclohexane-1-carboxylate is Cc1ccc(C2CC(=O)CC(=O)C2C(=O)[O-])cc1.
What is the InChIKey of 2-(4-methylphenyl)-4,6-dioxocyclohexane-1-carboxylate?
The InChIKey is HZOFHTRKWKOPCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14O4/c1-8-2-4-9(5-3-8)11-6-10(15)7-12(16)13(11)14(17)18/h2-5,11,13H,6-7H2,1H3,(H,17,18)/p-1.
What are the key properties of 2-(4-methylphenyl)-4,6-dioxocyclohexane-1-carboxylate?
2-(4-methylphenyl)-4,6-dioxocyclohexane-1-carboxylate has a molecular weight of 245.25 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4,6-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 21491886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).