4-[(E)-3-oxoprop-1-enyl]benzoic acid

C10H8O3 — CID 24756160

IUPAC4-[(E)-3-oxoprop-1-enyl]benzoic acid
SMILESO=C/C=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H8O3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-7H,(H,12,13)/b2-1+
InChIKeyPEXPBDBAVCPBNP-OWOJBTEDSA-N
MW176.17 g/mol
LogP1.60
Rot. Bonds3

About 4-[(E)-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 24756160) has the molecular formula C10H8O3 and a molecular weight of 176.17 g/mol. Its IUPAC name is 4-[(E)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-oxoprop-1-enyl]benzoic acid
PubChem CID24756160
Molecular FormulaC10H8O3
Molecular Weight176.17 g/mol
Exact Mass176.05
IUPAC Name4-[(E)-3-oxoprop-1-enyl]benzoic acid
SMILESO=C/C=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H8O3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-7H,(H,12,13)/b2-1+
InChIKeyPEXPBDBAVCPBNP-OWOJBTEDSA-N
XLogP1.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-oxoprop-1-enyl]benzoic acid (CID 24756160) is 4-[(E)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-oxoprop-1-enyl]benzoic acid is O=C/C=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is PEXPBDBAVCPBNP-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H8O3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-7H,(H,12,13)/b2-1+.
What are the key properties of 4-[(E)-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 176.17 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 24756160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).