2-[(2E,4Z)-5-carboxy-5-hydroxypenta-2,4-dienoyl]-6-hydroxyphenolate

C12H9O6- — CID 136630884

IUPAC2-[(2E,4Z)-5-carboxy-5-hydroxypenta-2,4-dienoyl]-6-hydroxyphenolate
SMILESO=C(O)/C(O)=C/C=C/C(=O)c1cccc(O)c1[O-]
InChIInChI=1S/C12H10O6/c13-8(4-2-6-10(15)12(17)18)7-3-1-5-9(14)11(7)16/h1-6,14-16H,(H,17,18)/p-1/b4-2+,10-6-
InChIKeyJFQLMGJVLFOTFW-QXYPORFMSA-M
MW249.20 g/mol
LogP0.73
Rot. Bonds4

About 2-[(2E,4Z)-5-carboxy-5-hydroxypenta-2,4-dienoyl]-6-hydroxyphenolate

2-[(2E,4Z)-5-carboxy-5-hydroxypenta-2,4-dienoyl]-6-hydroxyphenolate (PubChem CID 136630884) has the molecular formula C12H9O6- and a molecular weight of 249.20 g/mol. Its IUPAC name is 2-[(2E,4Z)-5-carboxy-5-hydroxypenta-2,4-dienoyl]-6-hydroxyphenolate.

Molecular Properties

Compound Name2-[(2E,4Z)-5-carboxy-5-hydroxypenta-2,4-dienoyl]-6-hydroxyphenolate
PubChem CID136630884
Molecular FormulaC12H9O6-
Molecular Weight249.20 g/mol
Exact Mass249.04
IUPAC Name2-[(2E,4Z)-5-carboxy-5-hydroxypenta-2,4-dienoyl]-6-hydroxyphenolate
SMILESO=C(O)/C(O)=C/C=C/C(=O)c1cccc(O)c1[O-]
InChIInChI=1S/C12H10O6/c13-8(4-2-6-10(15)12(17)18)7-3-1-5-9(14)11(7)16/h1-6,14-16H,(H,17,18)/p-1/b4-2+,10-6-
InChIKeyJFQLMGJVLFOTFW-QXYPORFMSA-M
XLogP0.73
TPSA117.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.20
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-6-(2,3-dihydroxyphenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid
CID 136630885
2-hydroxy-6-(2-hydroxyphenyl)-6-oxohexa-2,4-dienoic acid
CID 135448116
2-hydroxy-6-[[4-[(3-hydroxy-2-oxidobenzoyl)amino]phenyl]carbamoyl]phenolate
CID 155748475
2-(5-carboxy-1-hydroxy-5-oxopenta-1,3-dienyl)phenolate
CID 54675849
benzylazanium;2-carboxy-6-hydroxyphenolate
CID 86748165
(2Z,4E)-6-chloro-2-hydroxy-6-oxohexa-2,4-dienoic acid
CID 135398054
1-(2-hydroxyphenyl)-3-nitroprop-2-en-1-one
CID 175207110
aluminum tris(2-carboxy-6-formylphenolate)
CID 173060925
lithium;2-hydroxybenzoate;oxalic acid
CID 172798390
3-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 11043762
1-[2,3-bis(3-phenylprop-2-enoyl)phenyl]-3-phenylprop-2-en-1-one
CID 142713013
1-(2-hydroxyphenyl)-3-methoxyprop-2-en-1-one
CID 175205354

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z)-5-carboxy-5-hydroxypenta-2,4-dienoyl]-6-hydroxyphenolate?
The IUPAC name of 2-[(2E,4Z)-5-carboxy-5-hydroxypenta-2,4-dienoyl]-6-hydroxyphenolate (CID 136630884) is 2-[(2E,4Z)-5-carboxy-5-hydroxypenta-2,4-dienoyl]-6-hydroxyphenolate.
What is the SMILES notation for 2-[(2E,4Z)-5-carboxy-5-hydroxypenta-2,4-dienoyl]-6-hydroxyphenolate?
The canonical SMILES for 2-[(2E,4Z)-5-carboxy-5-hydroxypenta-2,4-dienoyl]-6-hydroxyphenolate is O=C(O)/C(O)=C/C=C/C(=O)c1cccc(O)c1[O-].
What is the InChIKey of 2-[(2E,4Z)-5-carboxy-5-hydroxypenta-2,4-dienoyl]-6-hydroxyphenolate?
The InChIKey is JFQLMGJVLFOTFW-QXYPORFMSA-M. The full InChI is InChI=1S/C12H10O6/c13-8(4-2-6-10(15)12(17)18)7-3-1-5-9(14)11(7)16/h1-6,14-16H,(H,17,18)/p-1/b4-2+,10-6-.
What are the key properties of 2-[(2E,4Z)-5-carboxy-5-hydroxypenta-2,4-dienoyl]-6-hydroxyphenolate?
2-[(2E,4Z)-5-carboxy-5-hydroxypenta-2,4-dienoyl]-6-hydroxyphenolate has a molecular weight of 249.20 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-5-carboxy-5-hydroxypenta-2,4-dienoyl]-6-hydroxyphenolate is sourced from PubChem (CID 136630884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).