2-[(E)-2-phenylethenyl]butanedioic acid

C12H12O4 — CID 23424304

IUPAC2-[(E)-2-phenylethenyl]butanedioic acid
SMILESO=C(O)CC(/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C12H12O4/c13-11(14)8-10(12(15)16)7-6-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,13,14)(H,15,16)/b7-6+
InChIKeyVJHNHYMPZFEERE-VOTSOKGWSA-N
MW220.22 g/mol
LogP1.88
Rot. Bonds5

About 2-[(E)-2-phenylethenyl]butanedioic acid

2-[(E)-2-phenylethenyl]butanedioic acid (PubChem CID 23424304) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 2-[(E)-2-phenylethenyl]butanedioic acid.

Molecular Properties

Compound Name2-[(E)-2-phenylethenyl]butanedioic acid
PubChem CID23424304
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name2-[(E)-2-phenylethenyl]butanedioic acid
SMILESO=C(O)CC(/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C12H12O4/c13-11(14)8-10(12(15)16)7-6-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,13,14)(H,15,16)/b7-6+
InChIKeyVJHNHYMPZFEERE-VOTSOKGWSA-N
XLogP1.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-oxo-5-phenyl-2-(2-phenylethenyl)pentanoic acid
CID 174386982
carboxymethyl-diphenyl-(2-phenylethenyl)phosphanium
CID 67815660
2-ethyl-4-(4-phenylphenyl)but-3-enoic acid
CID 70478467
(4E,6E)-3-hydroxy-7-phenylhepta-4,6-dienoic acid
CID 23428026
(E)-2-(4-methylpentan-2-ylamino)-4-phenylbut-3-enoic acid
CID 20656151
(2R)-2,4-diphenylbut-3-enoic acid
CID 3246496
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
2-ethenyl-4-phenylbut-3-enoic acid
CID 54369219
2-hydroxy-3-(2-phenylethenyl)butanedioic acid
CID 67880957
2,2-dichloro-N-[1-[(2,2-dichloroacetyl)amino]-3-phenylprop-2-enyl]acetamide
CID 71443805
(E)-2-ethenyl-5-phenylpent-4-enoic acid
CID 101258339
methyl 2-(2-phenylethenyl)pentanoate
CID 174248915

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-phenylethenyl]butanedioic acid?
The IUPAC name of 2-[(E)-2-phenylethenyl]butanedioic acid (CID 23424304) is 2-[(E)-2-phenylethenyl]butanedioic acid.
What is the SMILES notation for 2-[(E)-2-phenylethenyl]butanedioic acid?
The canonical SMILES for 2-[(E)-2-phenylethenyl]butanedioic acid is O=C(O)CC(/C=C/c1ccccc1)C(=O)O.
What is the InChIKey of 2-[(E)-2-phenylethenyl]butanedioic acid?
The InChIKey is VJHNHYMPZFEERE-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H12O4/c13-11(14)8-10(12(15)16)7-6-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,13,14)(H,15,16)/b7-6+.
What are the key properties of 2-[(E)-2-phenylethenyl]butanedioic acid?
2-[(E)-2-phenylethenyl]butanedioic acid has a molecular weight of 220.22 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-phenylethenyl]butanedioic acid is sourced from PubChem (CID 23424304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).