3-oxobut-1-en-2-yl benzoate

C11H10O3 — CID 12671077

IUPAC3-oxobut-1-en-2-yl benzoate
SMILESC=C(OC(=O)c1ccccc1)C(C)=O
InChIInChI=1S/C11H10O3/c1-8(12)9(2)14-11(13)10-6-4-3-5-7-10/h3-7H,2H2,1H3
InChIKeyQEPUUHCFGJBAQE-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.95
Rot. Bonds3

About 3-oxobut-1-en-2-yl benzoate

3-oxobut-1-en-2-yl benzoate (PubChem CID 12671077) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 3-oxobut-1-en-2-yl benzoate.

Molecular Properties

Compound Name3-oxobut-1-en-2-yl benzoate
PubChem CID12671077
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name3-oxobut-1-en-2-yl benzoate
SMILESC=C(OC(=O)c1ccccc1)C(C)=O
InChIInChI=1S/C11H10O3/c1-8(12)9(2)14-11(13)10-6-4-3-5-7-10/h3-7H,2H2,1H3
InChIKeyQEPUUHCFGJBAQE-UHFFFAOYSA-N
XLogP1.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

iron;2-oxopropanoyl benzoate
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benzoyl benzoate;2-methylprop-2-enoic acid
CID 87155251
CID 162308474
CID 162308474
(2-hydroxy-4-oxopent-2-en-3-yl) benzoate
CID 70385266
benzoyl benzoate;methylperoxymethane
CID 88758305
benzoyl benzoate;2-ethoxyprop-2-enoic acid
CID 175592406
(5-benzoyloxy-4-oxohex-5-en-2-yl) benzoate
CID 135013752
[(3E)-3-ethenylhexa-1,3,5-trien-2-yl] benzoate
CID 143295221
pent-1-en-2-yl benzoate
CID 13444592
[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl] benzoate
CID 129203504
ethenyl benzoate;2-methylprop-1-ene
CID 174957134
1-(1-methylcyclopentyl)ethenyl benzoate
CID 140564913

Frequently Asked Questions

What is the IUPAC name of 3-oxobut-1-en-2-yl benzoate?
The IUPAC name of 3-oxobut-1-en-2-yl benzoate (CID 12671077) is 3-oxobut-1-en-2-yl benzoate.
What is the SMILES notation for 3-oxobut-1-en-2-yl benzoate?
The canonical SMILES for 3-oxobut-1-en-2-yl benzoate is C=C(OC(=O)c1ccccc1)C(C)=O.
What is the InChIKey of 3-oxobut-1-en-2-yl benzoate?
The InChIKey is QEPUUHCFGJBAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-8(12)9(2)14-11(13)10-6-4-3-5-7-10/h3-7H,2H2,1H3.
What are the key properties of 3-oxobut-1-en-2-yl benzoate?
3-oxobut-1-en-2-yl benzoate has a molecular weight of 190.20 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobut-1-en-2-yl benzoate is sourced from PubChem (CID 12671077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).