[2-[(E)-3-oxoprop-1-enyl]phenyl] acetate

C11H10O3 — CID 6069153

IUPAC[2-[(E)-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1/C=C/C=O
InChIInChI=1S/C11H10O3/c1-9(13)14-11-7-3-2-5-10(11)6-4-8-12/h2-8H,1H3/b6-4+
InChIKeyJOWKJFRQPYWIMS-GQCTYLIASA-N
MW190.20 g/mol
LogP1.82
Rot. Bonds3

About [2-[(E)-3-oxoprop-1-enyl]phenyl] acetate

[2-[(E)-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 6069153) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is [2-[(E)-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(E)-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID6069153
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name[2-[(E)-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1/C=C/C=O
InChIInChI=1S/C11H10O3/c1-9(13)14-11-7-3-2-5-10(11)6-4-8-12/h2-8H,1H3/b6-4+
InChIKeyJOWKJFRQPYWIMS-GQCTYLIASA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-3-oxoprop-1-enyl]phenyl] benzoate
CID 10467367
benzene;(2-ethenylphenyl) acetate
CID 175577038
(E)-3-[2-[(E)-3-oxobut-1-enyl]phenyl]prop-2-enal
CID 101375200
[2-(tert-butyliminomethyl)phenyl] acetate
CID 15905761
[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234408
[2-[(E)-2-bis(trimethylsilyloxy)phosphorylethenyl]phenyl] acetate
CID 67350760
[2-(2-diethoxyphosphorylethenyl)phenyl] acetate
CID 72578000
7-oxabicyclo[2.2.1]hepta-1,3,5-triene;[2-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate
CID 175221703
CID 89138557
CID 89138557
[3-acetyloxy-2-[(E)-2-formamidoethenyl]phenyl] acetate
CID 19888919
[2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] acetate
CID 71385450
methyl 2-[(E)-3-oxoprop-1-enyl]benzoate
CID 12656130

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [2-[(E)-3-oxoprop-1-enyl]phenyl] acetate (CID 6069153) is [2-[(E)-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-[(E)-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [2-[(E)-3-oxoprop-1-enyl]phenyl] acetate is CC(=O)Oc1ccccc1/C=C/C=O.
What is the InChIKey of [2-[(E)-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is JOWKJFRQPYWIMS-GQCTYLIASA-N. The full InChI is InChI=1S/C11H10O3/c1-9(13)14-11-7-3-2-5-10(11)6-4-8-12/h2-8H,1H3/b6-4+.
What are the key properties of [2-[(E)-3-oxoprop-1-enyl]phenyl] acetate?
[2-[(E)-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 190.20 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 6069153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).