(2Z,4Z)-1-hydroxy-1,6-dioxonona-2,4-dien-2-olate

C9H11O4- — CID 90659215

IUPAC(2Z,4Z)-1-hydroxy-1,6-dioxonona-2,4-dien-2-olate
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)/p-1/b5-3-,8-6-
InChIKeyXUNCLPUITPERRV-NIOMPZRHSA-M
MW183.18 g/mol
LogP0.24
Rot. Bonds5

About (2Z,4Z)-1-hydroxy-1,6-dioxonona-2,4-dien-2-olate

(2Z,4Z)-1-hydroxy-1,6-dioxonona-2,4-dien-2-olate (PubChem CID 90659215) has the molecular formula C9H11O4- and a molecular weight of 183.18 g/mol. Its IUPAC name is (2Z,4Z)-1-hydroxy-1,6-dioxonona-2,4-dien-2-olate.

Molecular Properties

Compound Name(2Z,4Z)-1-hydroxy-1,6-dioxonona-2,4-dien-2-olate
PubChem CID90659215
Molecular FormulaC9H11O4-
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC Name(2Z,4Z)-1-hydroxy-1,6-dioxonona-2,4-dien-2-olate
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)/p-1/b5-3-,8-6-
InChIKeyXUNCLPUITPERRV-NIOMPZRHSA-M
XLogP0.24
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 50.24
H-Bond Donors ≤ 51
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

2-Hydroxy-6-oxonona-2,4-dienedioate
CID 54689772
2-Hydroxy-6-keto-nona-2,4-dienedioate
CID 54675844
(2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate
CID 54734238
2-Hydroxy-6-oxonona-2,4,7-trienedioate
CID 54743932
(2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid
CID 5282147
2-Hydroxy-6-oxo-2,4-heptadienoate
CID 76168118
(2Z,4E)-2-hydroxy-6-oxohepta-2,4-dienoate
CID 54724589
(2Z,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid
CID 5462150
Vermiculic acid
CID 10058506
2-Hydroxy-6-oxo-2,4-heptadienoic acid
CID 69
(2Z,4E)-2-hydroxyhepta-2,4-dienedioic acid
CID 5280801
4,9-Dioxodeca-2,7-dienoic acid
CID 85106808

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-1-hydroxy-1,6-dioxonona-2,4-dien-2-olate?
The IUPAC name of (2Z,4Z)-1-hydroxy-1,6-dioxonona-2,4-dien-2-olate (CID 90659215) is (2Z,4Z)-1-hydroxy-1,6-dioxonona-2,4-dien-2-olate.
What is the SMILES notation for (2Z,4Z)-1-hydroxy-1,6-dioxonona-2,4-dien-2-olate?
The canonical SMILES for (2Z,4Z)-1-hydroxy-1,6-dioxonona-2,4-dien-2-olate is CCCC(=O)/C=C\C=C(/[O-])C(=O)O.
What is the InChIKey of (2Z,4Z)-1-hydroxy-1,6-dioxonona-2,4-dien-2-olate?
The InChIKey is XUNCLPUITPERRV-NIOMPZRHSA-M. 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)/p-1/b5-3-,8-6-.
What are the key properties of (2Z,4Z)-1-hydroxy-1,6-dioxonona-2,4-dien-2-olate?
(2Z,4Z)-1-hydroxy-1,6-dioxonona-2,4-dien-2-olate has a molecular weight of 183.18 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-1-hydroxy-1,6-dioxonona-2,4-dien-2-olate is sourced from PubChem (CID 90659215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).