2,2-diformyl-4-phenylbut-3-enoic acid

C12H10O4 — CID 87164752

IUPAC2,2-diformyl-4-phenylbut-3-enoic acid
SMILESO=CC(C=O)(C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H10O4/c13-8-12(9-14,11(15)16)7-6-10-4-2-1-3-5-10/h1-9H,(H,15,16)
InChIKeyUKVHFUJYSNLMEX-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.17
Rot. Bonds5

About 2,2-diformyl-4-phenylbut-3-enoic acid

2,2-diformyl-4-phenylbut-3-enoic acid (PubChem CID 87164752) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2,2-diformyl-4-phenylbut-3-enoic acid.

Molecular Properties

Compound Name2,2-diformyl-4-phenylbut-3-enoic acid
PubChem CID87164752
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name2,2-diformyl-4-phenylbut-3-enoic acid
SMILESO=CC(C=O)(C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H10O4/c13-8-12(9-14,11(15)16)7-6-10-4-2-1-3-5-10/h1-9H,(H,15,16)
InChIKeyUKVHFUJYSNLMEX-UHFFFAOYSA-N
XLogP1.17
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-ethenyl-2-methyl-4-phenylbut-3-enoic acid
CID 13110783
(Z)-1,1,3-triphenylprop-2-en-1-ol
CID 92856099
2-methyl-2,4-diphenylbut-3-enal
CID 154114517
acetic acid;stilbene
CID 172803728
2-hydroxy-4-phenyl-2-(2-phenylethyl)but-3-enoic acid
CID 174606516
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(E)-3-phenylprop-2-enamide;prop-2-enamide
CID 66955302
benzaldehyde;2,2,2-trifluoroacetic acid
CID 160861235
4-(1,1-dimethoxy-3-phenylprop-2-enyl)benzoic acid
CID 54135754
[(E)-1,1-dichloro-3-phenylprop-2-enyl] acetate
CID 102379115
2-chloroethenylbenzene;prop-2-enamide
CID 160803548

Frequently Asked Questions

What is the IUPAC name of 2,2-diformyl-4-phenylbut-3-enoic acid?
The IUPAC name of 2,2-diformyl-4-phenylbut-3-enoic acid (CID 87164752) is 2,2-diformyl-4-phenylbut-3-enoic acid.
What is the SMILES notation for 2,2-diformyl-4-phenylbut-3-enoic acid?
The canonical SMILES for 2,2-diformyl-4-phenylbut-3-enoic acid is O=CC(C=O)(C=Cc1ccccc1)C(=O)O.
What is the InChIKey of 2,2-diformyl-4-phenylbut-3-enoic acid?
The InChIKey is UKVHFUJYSNLMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c13-8-12(9-14,11(15)16)7-6-10-4-2-1-3-5-10/h1-9H,(H,15,16).
What are the key properties of 2,2-diformyl-4-phenylbut-3-enoic acid?
2,2-diformyl-4-phenylbut-3-enoic acid has a molecular weight of 218.21 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diformyl-4-phenylbut-3-enoic acid is sourced from PubChem (CID 87164752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).