ethyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate

C15H12O4 — CID 11747222

IUPACethyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate
SMILESCCOC(=O)c1ccc(C2=CC(=O)C=CC2=O)cc1
InChIInChI=1S/C15H12O4/c1-2-19-15(18)11-5-3-10(4-6-11)13-9-12(16)7-8-14(13)17/h3-9H,2H2,1H3
InChIKeyWKHGNSZPGCYQPR-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.95
Rot. Bonds3

About ethyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate

ethyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate (PubChem CID 11747222) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is ethyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate
PubChem CID11747222
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Nameethyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate
SMILESCCOC(=O)c1ccc(C2=CC(=O)C=CC2=O)cc1
InChIInChI=1S/C15H12O4/c1-2-19-15(18)11-5-3-10(4-6-11)13-9-12(16)7-8-14(13)17/h3-9H,2H2,1H3
InChIKeyWKHGNSZPGCYQPR-UHFFFAOYSA-N
XLogP1.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate
CID 14977399
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
ethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate
CID 102204589
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-aminobenzoate
CID 2337
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
diethyl benzene-1,4-dicarboxylate;2,3-diethylterephthalic acid
CID 160968833
6-ethoxycarbonylazulene-2-carboxylate
CID 101434282

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate?
The IUPAC name of ethyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate (CID 11747222) is ethyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate?
The canonical SMILES for ethyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate is CCOC(=O)c1ccc(C2=CC(=O)C=CC2=O)cc1.
What is the InChIKey of ethyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate?
The InChIKey is WKHGNSZPGCYQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4/c1-2-19-15(18)11-5-3-10(4-6-11)13-9-12(16)7-8-14(13)17/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate?
ethyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate has a molecular weight of 256.26 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate is sourced from PubChem (CID 11747222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).