dimethyl 2-benzoylcyclopent-2-ene-1,1-dicarboxylate

C16H16O5 — CID 10493573

IUPACdimethyl 2-benzoylcyclopent-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC=C1C(=O)c1ccccc1
InChIInChI=1S/C16H16O5/c1-20-14(18)16(15(19)21-2)10-6-9-12(16)13(17)11-7-4-3-5-8-11/h3-5,7-9H,6,10H2,1-2H3
InChIKeyHKIDWORMGJMQDF-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.92
Rot. Bonds4

About dimethyl 2-benzoylcyclopent-2-ene-1,1-dicarboxylate

dimethyl 2-benzoylcyclopent-2-ene-1,1-dicarboxylate (PubChem CID 10493573) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is dimethyl 2-benzoylcyclopent-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-benzoylcyclopent-2-ene-1,1-dicarboxylate
PubChem CID10493573
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Namedimethyl 2-benzoylcyclopent-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC=C1C(=O)c1ccccc1
InChIInChI=1S/C16H16O5/c1-20-14(18)16(15(19)21-2)10-6-9-12(16)13(17)11-7-4-3-5-8-11/h3-5,7-9H,6,10H2,1-2H3
InChIKeyHKIDWORMGJMQDF-UHFFFAOYSA-N
XLogP1.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate
CID 71567742
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methyl 2-benzoyl-2-bromo-1-methylcyclopropane-1-carboxylate
CID 134986247
methyl 2-benzoyloxirane-2-carboxylate
CID 14685242
methyl 3-benzoyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 122396309
dimethyl 5-oxo-2-phenylthiane-4,4-dicarboxylate
CID 132933445
dimethyl (1S,5S)-1-methyl-5-(1-phenylethenyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 11716632
diphenylmethanone;ethane
CID 158014879
benzene;tetrakis(diphenylmethanone);ethane;methoxymethane;tris(propan-2-one)
CID 160674424
methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate
CID 12031311
diphenylmethanone
CID 3102
methyl 2-phenylspiro[2.3]hexane-2-carboxylate
CID 134589125

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-benzoylcyclopent-2-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-benzoylcyclopent-2-ene-1,1-dicarboxylate (CID 10493573) is dimethyl 2-benzoylcyclopent-2-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-benzoylcyclopent-2-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-benzoylcyclopent-2-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CCC=C1C(=O)c1ccccc1.
What is the InChIKey of dimethyl 2-benzoylcyclopent-2-ene-1,1-dicarboxylate?
The InChIKey is HKIDWORMGJMQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-20-14(18)16(15(19)21-2)10-6-9-12(16)13(17)11-7-4-3-5-8-11/h3-5,7-9H,6,10H2,1-2H3.
What are the key properties of dimethyl 2-benzoylcyclopent-2-ene-1,1-dicarboxylate?
dimethyl 2-benzoylcyclopent-2-ene-1,1-dicarboxylate has a molecular weight of 288.30 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-benzoylcyclopent-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 10493573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).