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

C13H12O4 — CID 170873087

IUPAC(E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(/C=C/C(=O)O)cc1)C(=O)O
InChIInChI=1S/C13H12O4/c1-9(13(16)17)8-11-4-2-10(3-5-11)6-7-12(14)15/h2-8H,1H3,(H,14,15)(H,16,17)/b7-6+,9-8+
InChIKeyVBHPGBMRXHCVEI-BLHCBFLLSA-N
MW232.23 g/mol
LogP2.27
Rot. Bonds4

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

(E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 170873087) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid
PubChem CID170873087
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name(E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(/C=C/C(=O)O)cc1)C(=O)O
InChIInChI=1S/C13H12O4/c1-9(13(16)17)8-11-4-2-10(3-5-11)6-7-12(14)15/h2-8H,1H3,(H,14,15)(H,16,17)/b7-6+,9-8+
InChIKeyVBHPGBMRXHCVEI-BLHCBFLLSA-N
XLogP2.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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

2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 67448795
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
(E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid
CID 19814193
(Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid
CID 66896559
3-(4-acetylphenyl)-2-methylprop-2-enoic acid
CID 67022362
(E)-3-(4-iodophenyl)-2-methylprop-2-enoic acid
CID 6312944
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
magnesium;hydride;3-(4-hydroxyphenyl)-2-methylprop-2-enoic acid
CID 173177679
(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane
CID 156638476
3-(4-carbamoylphenyl)-2-methylprop-2-enoic acid
CID 79725913
3-[4-(hydroxymethyl)phenyl]-2-methylprop-2-enoic acid
CID 67022405
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid (CID 170873087) is (E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1ccc(/C=C/C(=O)O)cc1)C(=O)O.
What is the InChIKey of (E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is VBHPGBMRXHCVEI-BLHCBFLLSA-N. The full InChI is InChI=1S/C13H12O4/c1-9(13(16)17)8-11-4-2-10(3-5-11)6-7-12(14)15/h2-8H,1H3,(H,14,15)(H,16,17)/b7-6+,9-8+.
What are the key properties of (E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 232.23 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).