(2Z,4E)-2-hydroxy-6-oxonona-2,4-dienoic acid

C9H12O4 — CID 20839721

IUPAC(2Z,4E)-2-hydroxy-6-oxonona-2,4-dienoic acid
SMILESCCCC(=O)/C=C/C=C(\O)C(=O)O
InChIInChI=1S/C9H12O4/c1-2-4-7(10)5-3-6-8(11)9(12)13/h3,5-6,11H,2,4H2,1H3,(H,12,13)/b5-3+,8-6-
InChIKeyXUNCLPUITPERRV-GMWFMGJWSA-N
MW184.19 g/mol
LogP1.44
Rot. Bonds5

About (2Z,4E)-2-hydroxy-6-oxonona-2,4-dienoic acid

(2Z,4E)-2-hydroxy-6-oxonona-2,4-dienoic acid (PubChem CID 20839721) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (2Z,4E)-2-hydroxy-6-oxonona-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-2-hydroxy-6-oxonona-2,4-dienoic acid
PubChem CID20839721
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(2Z,4E)-2-hydroxy-6-oxonona-2,4-dienoic acid
SMILESCCCC(=O)/C=C/C=C(\O)C(=O)O
InChIInChI=1S/C9H12O4/c1-2-4-7(10)5-3-6-8(11)9(12)13/h3,5-6,11H,2,4H2,1H3,(H,12,13)/b5-3+,8-6-
InChIKeyXUNCLPUITPERRV-GMWFMGJWSA-N
XLogP1.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.44
H-Bond Donors ≤ 52
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

7-fluoro-2-hydroxy-6-oxohepta-2,4-dienoic acid
CID 71436392
(2Z,4E)-2-hydroxyocta-2,4-dienoic acid
CID 87665595
(5E,7E,9E)-10-chlorodeca-5,7,9-trien-4-one
CID 15455933
(2Z,4E)-6-chloro-2-hydroxy-6-oxohexa-2,4-dienoic acid
CID 135398054
(E)-7-hydroxy-7-methyloct-5-en-4-one
CID 10997282
(Z)-1-[[(Z)-3-oxohex-1-enyl]amino]hex-1-en-3-one
CID 131852545
(Z)-1-[(Z)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one
CID 92858248
(7E,9E)-henicosa-7,9-diene-6,11-dione
CID 56936226
methyl 10,15-dioxooctadeca-11,13-dienoate
CID 71343776
2-hydroxyhenicosa-2,4,6,8-tetraenoic acid
CID 175806020
(5E,7Z)-9-hydroxy-8-oxido-4,9-dioxonona-5,7-dienoate
CID 54689772
butanoic acid;copper
CID 57425269

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-hydroxy-6-oxonona-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-2-hydroxy-6-oxonona-2,4-dienoic acid (CID 20839721) is (2Z,4E)-2-hydroxy-6-oxonona-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-2-hydroxy-6-oxonona-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-2-hydroxy-6-oxonona-2,4-dienoic acid is CCCC(=O)/C=C/C=C(\O)C(=O)O.
What is the InChIKey of (2Z,4E)-2-hydroxy-6-oxonona-2,4-dienoic acid?
The InChIKey is XUNCLPUITPERRV-GMWFMGJWSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-4-7(10)5-3-6-8(11)9(12)13/h3,5-6,11H,2,4H2,1H3,(H,12,13)/b5-3+,8-6-.
What are the key properties of (2Z,4E)-2-hydroxy-6-oxonona-2,4-dienoic acid?
(2Z,4E)-2-hydroxy-6-oxonona-2,4-dienoic acid has a molecular weight of 184.19 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-hydroxy-6-oxonona-2,4-dienoic acid is sourced from PubChem (CID 20839721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).