[(E)-but-2-enoyl] benzoate

C11H10O3 — CID 87397529

IUPAC[(E)-but-2-enoyl] benzoate
SMILESC/C=C/C(=O)OC(=O)c1ccccc1
InChIInChI=1S/C11H10O3/c1-2-6-10(12)14-11(13)9-7-4-3-5-8-9/h2-8H,1H3/b6-2+
InChIKeyMRVAVPDVKAPRNM-QHHAFSJGSA-N
MW190.20 g/mol
LogP1.95
Rot. Bonds2

About [(E)-but-2-enoyl] benzoate

[(E)-but-2-enoyl] benzoate (PubChem CID 87397529) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is [(E)-but-2-enoyl] benzoate.

Molecular Properties

Compound Name[(E)-but-2-enoyl] benzoate
PubChem CID87397529
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name[(E)-but-2-enoyl] benzoate
SMILESC/C=C/C(=O)OC(=O)c1ccccc1
InChIInChI=1S/C11H10O3/c1-2-6-10(12)14-11(13)9-7-4-3-5-8-9/h2-8H,1H3/b6-2+
InChIKeyMRVAVPDVKAPRNM-QHHAFSJGSA-N
XLogP1.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-phenylethenyl but-2-enoate
CID 68623165
but-2-enoyl 3-bromobenzoate
CID 91080550
oxaldehydoyl benzoate
CID 54378501
4-[4-(4-carboxybenzoyl)oxy-4-oxobut-2-enoyl]oxycarbonylbenzoic acid
CID 57263438
CID 162308474
CID 162308474
benzoyl benzoate;methylperoxymethane
CID 88758305
[(Z)-prop-1-enyl] benzoate
CID 11412549
[(E)-ethylideneamino] benzoate
CID 59571787
benzoyl benzenecarboperoxoate;prop-1-ene
CID 163525367
[(E)-4-oxohept-5-enyl] benzoate
CID 138965533
benzaldehyde;benzoyl benzoate
CID 160747482
bis(1-phenylethenyl) (Z)-but-2-enedioate
CID 174301513

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enoyl] benzoate?
The IUPAC name of [(E)-but-2-enoyl] benzoate (CID 87397529) is [(E)-but-2-enoyl] benzoate.
What is the SMILES notation for [(E)-but-2-enoyl] benzoate?
The canonical SMILES for [(E)-but-2-enoyl] benzoate is C/C=C/C(=O)OC(=O)c1ccccc1.
What is the InChIKey of [(E)-but-2-enoyl] benzoate?
The InChIKey is MRVAVPDVKAPRNM-QHHAFSJGSA-N. The full InChI is InChI=1S/C11H10O3/c1-2-6-10(12)14-11(13)9-7-4-3-5-8-9/h2-8H,1H3/b6-2+.
What are the key properties of [(E)-but-2-enoyl] benzoate?
[(E)-but-2-enoyl] benzoate has a molecular weight of 190.20 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enoyl] benzoate is sourced from PubChem (CID 87397529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).