2-(4-phenylbut-3-en-2-ylidene)propanedioic acid

C13H12O4 — CID 85132493

IUPAC2-(4-phenylbut-3-en-2-ylidene)propanedioic acid
SMILESCC(C=Cc1ccccc1)=C(C(=O)O)C(=O)O
InChIInChI=1S/C13H12O4/c1-9(11(12(14)15)13(16)17)7-8-10-5-3-2-4-6-10/h2-8H,1H3,(H,14,15)(H,16,17)
InChIKeyVYODQNTZSUQNQQ-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.19
Rot. Bonds4

About 2-(4-phenylbut-3-en-2-ylidene)propanedioic acid

2-(4-phenylbut-3-en-2-ylidene)propanedioic acid (PubChem CID 85132493) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 2-(4-phenylbut-3-en-2-ylidene)propanedioic acid.

Molecular Properties

Compound Name2-(4-phenylbut-3-en-2-ylidene)propanedioic acid
PubChem CID85132493
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name2-(4-phenylbut-3-en-2-ylidene)propanedioic acid
SMILESCC(C=Cc1ccccc1)=C(C(=O)O)C(=O)O
InChIInChI=1S/C13H12O4/c1-9(11(12(14)15)13(16)17)7-8-10-5-3-2-4-6-10/h2-8H,1H3,(H,14,15)(H,16,17)
InChIKeyVYODQNTZSUQNQQ-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
[(1E,3Z)-4-bromo-4-chloro-3-methylbuta-1,3-dienyl]benzene
CID 102383415
acetic acid;stilbene
CID 172803728
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
(4E)-3-methyl-5-phenylpenta-2,4-dienoic acid
CID 774941
5-methyl-1-phenylhexa-1,4-dien-3-one
CID 73164511
tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate
CID 174057305
2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 67448795
(Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid
CID 66896559

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylbut-3-en-2-ylidene)propanedioic acid?
The IUPAC name of 2-(4-phenylbut-3-en-2-ylidene)propanedioic acid (CID 85132493) is 2-(4-phenylbut-3-en-2-ylidene)propanedioic acid.
What is the SMILES notation for 2-(4-phenylbut-3-en-2-ylidene)propanedioic acid?
The canonical SMILES for 2-(4-phenylbut-3-en-2-ylidene)propanedioic acid is CC(C=Cc1ccccc1)=C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(4-phenylbut-3-en-2-ylidene)propanedioic acid?
The InChIKey is VYODQNTZSUQNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-9(11(12(14)15)13(16)17)7-8-10-5-3-2-4-6-10/h2-8H,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(4-phenylbut-3-en-2-ylidene)propanedioic acid?
2-(4-phenylbut-3-en-2-ylidene)propanedioic acid has a molecular weight of 232.23 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbut-3-en-2-ylidene)propanedioic acid is sourced from PubChem (CID 85132493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).