(2E,4E)-2,4-dihydroxy-6-oxonona-2,4-dienedioic acid

C9H10O7 — CID 155902964

IUPAC(2E,4E)-2,4-dihydroxy-6-oxonona-2,4-dienedioic acid
SMILESO=C(O)CCC(=O)/C=C(O)\C=C(\O)C(=O)O
InChIInChI=1S/C9H10O7/c10-5(1-2-8(13)14)3-6(11)4-7(12)9(15)16/h3-4,11-12H,1-2H2,(H,13,14)(H,15,16)/b6-3+,7-4+
InChIKeyQHBMYQSLHKBMNK-XOKGJFMYSA-N
MW230.17 g/mol
LogP0.39
Rot. Bonds6

About (2E,4E)-2,4-dihydroxy-6-oxonona-2,4-dienedioic acid

(2E,4E)-2,4-dihydroxy-6-oxonona-2,4-dienedioic acid (PubChem CID 155902964) has the molecular formula C9H10O7 and a molecular weight of 230.17 g/mol. Its IUPAC name is (2E,4E)-2,4-dihydroxy-6-oxonona-2,4-dienedioic acid.

Molecular Properties

Compound Name(2E,4E)-2,4-dihydroxy-6-oxonona-2,4-dienedioic acid
PubChem CID155902964
Molecular FormulaC9H10O7
Molecular Weight230.17 g/mol
Exact Mass230.04
IUPAC Name(2E,4E)-2,4-dihydroxy-6-oxonona-2,4-dienedioic acid
SMILESO=C(O)CCC(=O)/C=C(O)\C=C(\O)C(=O)O
InChIInChI=1S/C9H10O7/c10-5(1-2-8(13)14)3-6(11)4-7(12)9(15)16/h3-4,11-12H,1-2H2,(H,13,14)(H,15,16)/b6-3+,7-4+
InChIKeyQHBMYQSLHKBMNK-XOKGJFMYSA-N
XLogP0.39
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 50.39
H-Bond Donors ≤ 54
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

6-methyl-4-oxohept-5-enoic acid
CID 54106294
butanedioic acid;hydrochloride
CID 87113713
bis(butanedioic acid);silane
CID 173419629
trisodium;butanedioic acid
CID 175698490
bis(butanedioic acid);carbonic acid
CID 159577506
azane;butanedioic acid
CID 87070561
butanedioic acid;fluoroform
CID 159416748
(E)-4-oxohept-5-enoic acid
CID 58441679
azane;butanedioic acid;dihydrate
CID 141112137
butanedioic acid;ethene
CID 87532899
bis(butanedioic acid);hydroxylamine
CID 174855273
butanedioic acid;zinc;dihydrate
CID 175420905

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2,4-dihydroxy-6-oxonona-2,4-dienedioic acid?
The IUPAC name of (2E,4E)-2,4-dihydroxy-6-oxonona-2,4-dienedioic acid (CID 155902964) is (2E,4E)-2,4-dihydroxy-6-oxonona-2,4-dienedioic acid.
What is the SMILES notation for (2E,4E)-2,4-dihydroxy-6-oxonona-2,4-dienedioic acid?
The canonical SMILES for (2E,4E)-2,4-dihydroxy-6-oxonona-2,4-dienedioic acid is O=C(O)CCC(=O)/C=C(O)\C=C(\O)C(=O)O.
What is the InChIKey of (2E,4E)-2,4-dihydroxy-6-oxonona-2,4-dienedioic acid?
The InChIKey is QHBMYQSLHKBMNK-XOKGJFMYSA-N. The full InChI is InChI=1S/C9H10O7/c10-5(1-2-8(13)14)3-6(11)4-7(12)9(15)16/h3-4,11-12H,1-2H2,(H,13,14)(H,15,16)/b6-3+,7-4+.
What are the key properties of (2E,4E)-2,4-dihydroxy-6-oxonona-2,4-dienedioic acid?
(2E,4E)-2,4-dihydroxy-6-oxonona-2,4-dienedioic acid has a molecular weight of 230.17 g/mol, XLogP of 0.39, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2,4-dihydroxy-6-oxonona-2,4-dienedioic acid is sourced from PubChem (CID 155902964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).