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

C12H10O4 — CID 759280

IUPAC(E)-3-[4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C12H10O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-8H,(H,13,14)(H,15,16)/b7-5+,8-6+
InChIKeyAAFXQFIGKBLKMC-KQQUZDAGSA-N
MW218.21 g/mol
LogP1.88
Rot. Bonds4

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

(E)-3-[4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid (PubChem CID 759280) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
PubChem CID759280
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name(E)-3-[4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C12H10O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-8H,(H,13,14)(H,15,16)/b7-5+,8-6+
InChIKeyAAFXQFIGKBLKMC-KQQUZDAGSA-N
XLogP1.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid (CID 759280) is (E)-3-[4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid?
The InChIKey is AAFXQFIGKBLKMC-KQQUZDAGSA-N. The full InChI is InChI=1S/C12H10O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-8H,(H,13,14)(H,15,16)/b7-5+,8-6+.
What are the key properties of (E)-3-[4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid has a molecular weight of 218.21 g/mol, XLogP of 1.88, 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]prop-2-enoic acid is sourced from PubChem (CID 759280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).