4-[2-[(E)-2-carboxyethenyl]phenyl]but-3-enoic acid

C13H12O4 — CID 170484079

IUPAC4-[2-[(E)-2-carboxyethenyl]phenyl]but-3-enoic acid
SMILESO=C(O)/C=C/c1ccccc1C=CCC(=O)O
InChIInChI=1S/C13H12O4/c14-12(15)7-3-6-10-4-1-2-5-11(10)8-9-13(16)17/h1-6,8-9H,7H2,(H,14,15)(H,16,17)/b6-3?,9-8+
InChIKeyNAAASHVDEUMACL-AHDRYTJRSA-N
MW232.23 g/mol
LogP2.27
Rot. Bonds5

About 4-[2-[(E)-2-carboxyethenyl]phenyl]but-3-enoic acid

4-[2-[(E)-2-carboxyethenyl]phenyl]but-3-enoic acid (PubChem CID 170484079) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 4-[2-[(E)-2-carboxyethenyl]phenyl]but-3-enoic acid.

Molecular Properties

Compound Name4-[2-[(E)-2-carboxyethenyl]phenyl]but-3-enoic acid
PubChem CID170484079
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name4-[2-[(E)-2-carboxyethenyl]phenyl]but-3-enoic acid
SMILESO=C(O)/C=C/c1ccccc1C=CCC(=O)O
InChIInChI=1S/C13H12O4/c14-12(15)7-3-6-10-4-1-2-5-11(10)8-9-13(16)17/h1-6,8-9H,7H2,(H,14,15)(H,16,17)/b6-3?,9-8+
InChIKeyNAAASHVDEUMACL-AHDRYTJRSA-N
XLogP2.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2-aminophenyl)but-3-enoic acid
CID 50852404
3-[2-(2-phenylethenyl)phenyl]prop-2-enoic acid
CID 70472676
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
4-(3-chloro-2-formylphenyl)but-3-enoic acid
CID 170483467
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
(E)-4-(2-pyridin-4-ylphenyl)but-3-enoic acid
CID 19926633
(E)-3-[2-[(E)-3-phenylprop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-phenylprop-2-enyl]phenyl]prop-2-enoic acid
CID 52947851
CID 88687062
CID 88687062
(Z)-3-(2-phenylphenyl)prop-2-enoic acid
CID 19261531

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-carboxyethenyl]phenyl]but-3-enoic acid?
The IUPAC name of 4-[2-[(E)-2-carboxyethenyl]phenyl]but-3-enoic acid (CID 170484079) is 4-[2-[(E)-2-carboxyethenyl]phenyl]but-3-enoic acid.
What is the SMILES notation for 4-[2-[(E)-2-carboxyethenyl]phenyl]but-3-enoic acid?
The canonical SMILES for 4-[2-[(E)-2-carboxyethenyl]phenyl]but-3-enoic acid is O=C(O)/C=C/c1ccccc1C=CCC(=O)O.
What is the InChIKey of 4-[2-[(E)-2-carboxyethenyl]phenyl]but-3-enoic acid?
The InChIKey is NAAASHVDEUMACL-AHDRYTJRSA-N. The full InChI is InChI=1S/C13H12O4/c14-12(15)7-3-6-10-4-1-2-5-11(10)8-9-13(16)17/h1-6,8-9H,7H2,(H,14,15)(H,16,17)/b6-3?,9-8+.
What are the key properties of 4-[2-[(E)-2-carboxyethenyl]phenyl]but-3-enoic acid?
4-[2-[(E)-2-carboxyethenyl]phenyl]but-3-enoic acid has a molecular weight of 232.23 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-carboxyethenyl]phenyl]but-3-enoic acid is sourced from PubChem (CID 170484079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).