2-[2-(2-oxoethyl)phenyl]prop-2-enoic acid

C11H10O3 — CID 123926990

IUPAC2-[2-(2-oxoethyl)phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccccc1CC=O
InChIInChI=1S/C11H10O3/c1-8(11(13)14)10-5-3-2-4-9(10)6-7-12/h2-5,7H,1,6H2,(H,13,14)
InChIKeyNZPYELVHDWTSFX-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.53
Rot. Bonds4

About 2-[2-(2-oxoethyl)phenyl]prop-2-enoic acid

2-[2-(2-oxoethyl)phenyl]prop-2-enoic acid (PubChem CID 123926990) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 2-[2-(2-oxoethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[2-(2-oxoethyl)phenyl]prop-2-enoic acid
PubChem CID123926990
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name2-[2-(2-oxoethyl)phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccccc1CC=O
InChIInChI=1S/C11H10O3/c1-8(11(13)14)10-5-3-2-4-9(10)6-7-12/h2-5,7H,1,6H2,(H,13,14)
InChIKeyNZPYELVHDWTSFX-UHFFFAOYSA-N
XLogP1.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.53
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 2-[2-(2-oxoethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 2-[2-(2-oxoethyl)phenyl]prop-2-enoic acid (CID 123926990) is 2-[2-(2-oxoethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[2-(2-oxoethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 2-[2-(2-oxoethyl)phenyl]prop-2-enoic acid is C=C(C(=O)O)c1ccccc1CC=O.
What is the InChIKey of 2-[2-(2-oxoethyl)phenyl]prop-2-enoic acid?
The InChIKey is NZPYELVHDWTSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-8(11(13)14)10-5-3-2-4-9(10)6-7-12/h2-5,7H,1,6H2,(H,13,14).
What are the key properties of 2-[2-(2-oxoethyl)phenyl]prop-2-enoic acid?
2-[2-(2-oxoethyl)phenyl]prop-2-enoic acid has a molecular weight of 190.20 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxoethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 123926990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).