(2Z,4E)-6-(2,3-dihydroxyphenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid

C12H10O6 — CID 136630885

IUPAC(2Z,4E)-6-(2,3-dihydroxyphenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid
SMILESO=C(O)/C(O)=C/C=C/C(=O)c1cccc(O)c1O
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)/b4-2+,10-6-
InChIKeyJFQLMGJVLFOTFW-QXYPORFMSA-N
MW250.21 g/mol
LogP1.36
Rot. Bonds4

About (2Z,4E)-6-(2,3-dihydroxyphenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid

(2Z,4E)-6-(2,3-dihydroxyphenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid (PubChem CID 136630885) has the molecular formula C12H10O6 and a molecular weight of 250.21 g/mol. Its IUPAC name is (2Z,4E)-6-(2,3-dihydroxyphenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-6-(2,3-dihydroxyphenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid
PubChem CID136630885
Molecular FormulaC12H10O6
Molecular Weight250.21 g/mol
Exact Mass250.05
IUPAC Name(2Z,4E)-6-(2,3-dihydroxyphenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid
SMILESO=C(O)/C(O)=C/C=C/C(=O)c1cccc(O)c1O
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)/b4-2+,10-6-
InChIKeyJFQLMGJVLFOTFW-QXYPORFMSA-N
XLogP1.36
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-6-(2-hydroxyphenyl)-6-oxohexa-2,4-dienoic acid
CID 135448116
2-[(2E,4Z)-5-carboxy-5-hydroxypenta-2,4-dienoyl]-6-hydroxyphenolate
CID 136630884
2,3-dihydroxybenzoyl bromide
CID 141115203
(2E,4E)-1-(2,4-dihydroxy-3-methylphenyl)hexa-2,4-dien-1-one
CID 10198313
(2,3-dihydroxybenzoyl) 2,3-dihydroxybenzenecarboperoxoate
CID 151078353
(E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one
CID 131238884
(2Z,4E)-6-chloro-2-hydroxy-6-oxohexa-2,4-dienoic acid
CID 135398054
(E)-3-pyridin-2-yl-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
CID 170746428
(E)-3-(2-fluorophenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
CID 169450958
2-amino-1-(2,3-dihydroxyphenyl)ethanone
CID 89392484
(E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
CID 5281294
(E)-1-[2-hydroxy-3-[(Z)-prop-1-enyl]phenyl]-3-phenylprop-2-en-1-one
CID 67659954

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-6-(2,3-dihydroxyphenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-6-(2,3-dihydroxyphenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid (CID 136630885) is (2Z,4E)-6-(2,3-dihydroxyphenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-6-(2,3-dihydroxyphenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-6-(2,3-dihydroxyphenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid is O=C(O)/C(O)=C/C=C/C(=O)c1cccc(O)c1O.
What is the InChIKey of (2Z,4E)-6-(2,3-dihydroxyphenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid?
The InChIKey is JFQLMGJVLFOTFW-QXYPORFMSA-N. 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)/b4-2+,10-6-.
What are the key properties of (2Z,4E)-6-(2,3-dihydroxyphenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid?
(2Z,4E)-6-(2,3-dihydroxyphenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid has a molecular weight of 250.21 g/mol, XLogP of 1.36, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-6-(2,3-dihydroxyphenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid is sourced from PubChem (CID 136630885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).