2-hydroxy-5-phenylhexa-2,4-dienedioic acid

C12H10O5 — CID 71424281

IUPAC2-hydroxy-5-phenylhexa-2,4-dienedioic acid
SMILESO=C(O)C(O)=CC=C(C(=O)O)c1ccccc1
InChIInChI=1S/C12H10O5/c13-10(12(16)17)7-6-9(11(14)15)8-4-2-1-3-5-8/h1-7,13H,(H,14,15)(H,16,17)
InChIKeyNOZIQLVNRPMIAE-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.68
Rot. Bonds4

About 2-hydroxy-5-phenylhexa-2,4-dienedioic acid

2-hydroxy-5-phenylhexa-2,4-dienedioic acid (PubChem CID 71424281) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-hydroxy-5-phenylhexa-2,4-dienedioic acid.

Molecular Properties

Compound Name2-hydroxy-5-phenylhexa-2,4-dienedioic acid
PubChem CID71424281
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name2-hydroxy-5-phenylhexa-2,4-dienedioic acid
SMILESO=C(O)C(O)=CC=C(C(=O)O)c1ccccc1
InChIInChI=1S/C12H10O5/c13-10(12(16)17)7-6-9(11(14)15)8-4-2-1-3-5-8/h1-7,13H,(H,14,15)(H,16,17)
InChIKeyNOZIQLVNRPMIAE-UHFFFAOYSA-N
XLogP1.68
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,4E)-2,5-diphenylpenta-2,4-dienoic acid
CID 6108389
(2Z,4Z,6Z,8Z)-1,3,4,7,8,10-hexakis-phenyldeca-2,4,6,8-tetraene-1,10-dione
CID 139037325
(E)-4-oxo-2-phenyl-4-sulfanylbut-2-enoic acid
CID 87803476
diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate
CID 54729638
(Z)-3-cyano-2-phenylprop-2-enoic acid
CID 18415171
(Z)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid;(E)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid
CID 44889659
6-methyl-2-phenylhepta-2,5-dienoic acid
CID 67553711
3-(N-oxidoanilino)-2-phenylprop-2-enoic acid
CID 54698730
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
6-imino-2-phenylhexa-2,5-dienoic acid
CID 173348694
(E)-2-phenyl-3-phenylprop-2-enoic acid;yttrium
CID 59041030
methyl (2E)-2-phenylpenta-2,4-dienoate
CID 102389363

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-phenylhexa-2,4-dienedioic acid?
The IUPAC name of 2-hydroxy-5-phenylhexa-2,4-dienedioic acid (CID 71424281) is 2-hydroxy-5-phenylhexa-2,4-dienedioic acid.
What is the SMILES notation for 2-hydroxy-5-phenylhexa-2,4-dienedioic acid?
The canonical SMILES for 2-hydroxy-5-phenylhexa-2,4-dienedioic acid is O=C(O)C(O)=CC=C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-hydroxy-5-phenylhexa-2,4-dienedioic acid?
The InChIKey is NOZIQLVNRPMIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c13-10(12(16)17)7-6-9(11(14)15)8-4-2-1-3-5-8/h1-7,13H,(H,14,15)(H,16,17).
What are the key properties of 2-hydroxy-5-phenylhexa-2,4-dienedioic acid?
2-hydroxy-5-phenylhexa-2,4-dienedioic acid has a molecular weight of 234.21 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-phenylhexa-2,4-dienedioic acid is sourced from PubChem (CID 71424281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).