but-3-enyl 2-(2-oxoethenyl)benzoate

C13H12O3 — CID 10353258

IUPACbut-3-enyl 2-(2-oxoethenyl)benzoate
SMILESC=CCCOC(=O)c1ccccc1C=C=O
InChIInChI=1S/C13H12O3/c1-2-3-10-16-13(15)12-7-5-4-6-11(12)8-9-14/h2,4-8H,1,3,10H2
InChIKeyWMUMVXDQGBVHRM-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.26
Rot. Bonds5

About but-3-enyl 2-(2-oxoethenyl)benzoate

but-3-enyl 2-(2-oxoethenyl)benzoate (PubChem CID 10353258) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is but-3-enyl 2-(2-oxoethenyl)benzoate.

Molecular Properties

Compound Namebut-3-enyl 2-(2-oxoethenyl)benzoate
PubChem CID10353258
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Namebut-3-enyl 2-(2-oxoethenyl)benzoate
SMILESC=CCCOC(=O)c1ccccc1C=C=O
InChIInChI=1S/C13H12O3/c1-2-3-10-16-13(15)12-7-5-4-6-11(12)8-9-14/h2,4-8H,1,3,10H2
InChIKeyWMUMVXDQGBVHRM-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

but-3-enyl 2-nitrobenzoate
CID 118039661
1-O-pent-4-enyl 2-O-prop-2-enyl benzene-1,2-dicarboxylate
CID 12031226
bis(but-3-enyl) benzene-1,4-dicarboxylate
CID 67880179
2-(2-oxoethenyl)benzoyl chloride
CID 125476059
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
1-O-octyl 2-O-pent-4-enyl benzene-1,2-dicarboxylate
CID 91719826
decyl 2-ethenylbenzoate
CID 139672721
2-O-pent-4-enyl 1-O-tridecyl benzene-1,2-dicarboxylate
CID 91719806
2-O-(4-methylpentyl) 1-O-pent-4-enyl benzene-1,2-dicarboxylate
CID 91719910
bis(prop-2-enyl) benzene-1,2-dicarboxylate;hydron
CID 174523101
penta-3,4-dienyl benzoate
CID 11252454
prop-2-enyl 2-[(E)-2-phenylethenyl]benzoate
CID 67876110

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 2-(2-oxoethenyl)benzoate?
The IUPAC name of but-3-enyl 2-(2-oxoethenyl)benzoate (CID 10353258) is but-3-enyl 2-(2-oxoethenyl)benzoate.
What is the SMILES notation for but-3-enyl 2-(2-oxoethenyl)benzoate?
The canonical SMILES for but-3-enyl 2-(2-oxoethenyl)benzoate is C=CCCOC(=O)c1ccccc1C=C=O.
What is the InChIKey of but-3-enyl 2-(2-oxoethenyl)benzoate?
The InChIKey is WMUMVXDQGBVHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-2-3-10-16-13(15)12-7-5-4-6-11(12)8-9-14/h2,4-8H,1,3,10H2.
What are the key properties of but-3-enyl 2-(2-oxoethenyl)benzoate?
but-3-enyl 2-(2-oxoethenyl)benzoate has a molecular weight of 216.24 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2-(2-oxoethenyl)benzoate is sourced from PubChem (CID 10353258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).