methyl 2-benzoyl-3-oxocyclohexa-1,5-diene-1-carboxylate

C15H12O4 — CID 69372663

IUPACmethyl 2-benzoyl-3-oxocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccccc2)C(=O)CC=C1
InChIInChI=1S/C15H12O4/c1-19-15(18)11-8-5-9-12(16)13(11)14(17)10-6-3-2-4-7-10/h2-8H,9H2,1H3
InChIKeyAOSONOFINOSFHO-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.87
Rot. Bonds3

About methyl 2-benzoyl-3-oxocyclohexa-1,5-diene-1-carboxylate

methyl 2-benzoyl-3-oxocyclohexa-1,5-diene-1-carboxylate (PubChem CID 69372663) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is methyl 2-benzoyl-3-oxocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzoyl-3-oxocyclohexa-1,5-diene-1-carboxylate
PubChem CID69372663
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Namemethyl 2-benzoyl-3-oxocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccccc2)C(=O)CC=C1
InChIInChI=1S/C15H12O4/c1-19-15(18)11-8-5-9-12(16)13(11)14(17)10-6-3-2-4-7-10/h2-8H,9H2,1H3
InChIKeyAOSONOFINOSFHO-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
[5-methoxy-2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]-phenylmethanone
CID 23014757
trimethyl 4-benzoylbenzene-1,2,3-tricarboxylate
CID 139914532
ethane;methoxymethane;methyl benzoate
CID 90999424
benzene;tetrakis(diphenylmethanone);ethane;methoxymethane;tris(propan-2-one)
CID 160674424
bromobenzene;methyl benzoate
CID 175243928
methyl 4-benzoyl-3-hydroxybenzoate
CID 132545644
(4-benzoylphenyl)-phenylmethanone;ethane;methoxymethane
CID 91498275
methyl benzoate azide
CID 161139797
acetic acid;diphenylmethanone;hydrate
CID 161284686
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzoyl-3-oxocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 2-benzoyl-3-oxocyclohexa-1,5-diene-1-carboxylate (CID 69372663) is methyl 2-benzoyl-3-oxocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 2-benzoyl-3-oxocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 2-benzoyl-3-oxocyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=C(C(=O)c2ccccc2)C(=O)CC=C1.
What is the InChIKey of methyl 2-benzoyl-3-oxocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is AOSONOFINOSFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4/c1-19-15(18)11-8-5-9-12(16)13(11)14(17)10-6-3-2-4-7-10/h2-8H,9H2,1H3.
What are the key properties of methyl 2-benzoyl-3-oxocyclohexa-1,5-diene-1-carboxylate?
methyl 2-benzoyl-3-oxocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 256.26 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzoyl-3-oxocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 69372663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).