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

C7H7O4- — CID 54724589

IUPAC(2Z,4E)-1-hydroxy-1,6-dioxohepta-2,4-dien-2-olate
SMILESCC(=O)/C=C/C=C(\[O-])C(=O)O
InChIInChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/p-1/b3-2+,6-4-
InChIKeyHVZGWILTESYJSP-ZPYFUIHZSA-M
MW155.13 g/mol
LogP-0.54
Rot. Bonds3

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

(2Z,4E)-1-hydroxy-1,6-dioxohepta-2,4-dien-2-olate (PubChem CID 54724589) has the molecular formula C7H7O4- and a molecular weight of 155.13 g/mol. Its IUPAC name is (2Z,4E)-1-hydroxy-1,6-dioxohepta-2,4-dien-2-olate.

Molecular Properties

Compound Name(2Z,4E)-1-hydroxy-1,6-dioxohepta-2,4-dien-2-olate
PubChem CID54724589
Molecular FormulaC7H7O4-
Molecular Weight155.13 g/mol
Exact Mass155.03
IUPAC Name(2Z,4E)-1-hydroxy-1,6-dioxohepta-2,4-dien-2-olate
SMILESCC(=O)/C=C/C=C(\[O-])C(=O)O
InChIInChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/p-1/b3-2+,6-4-
InChIKeyHVZGWILTESYJSP-ZPYFUIHZSA-M
XLogP-0.54
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.13
LogP ≤ 5-0.54
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'}

Analyze (2Z,4E)-1-hydroxy-1,6-dioxohepta-2,4-dien-2-olate with MolForge

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Related Compounds

(2Z,4E)-6-chloro-1-hydroxy-1,6-dioxohexa-2,4-dien-2-olate
CID 135398053
(2Z,4E)-1-hydroxy-6-methoxy-1,6-dioxohexa-2,4-dien-2-olate
CID 122706191
(5E,7Z)-9-hydroxy-8-oxido-4,9-dioxonona-5,7-dienoate
CID 54689772
(3E,5Z,7E)-deca-3,5,7-triene-2,9-dione
CID 10749538
(2E)-1-hydroxy-1-oxopenta-2,4-dien-2-olate
CID 54675827
(2Z,4Z)-2,5-dimethyl-6-oxohepta-2,4-dienoic acid;(2Z,4Z)-6-oxohepta-2,4-dienoic acid;(2E,4E)-6-oxohepta-2,4-dienoic acid
CID 158800502
(E)-hex-3-ene-2,5-dione
CID 5363639
(3Z)-hepta-3,5-dien-2-one
CID 123850748
(3Z,5E)-hepta-3,5-dien-2-one
CID 12524557
(6E,8E)-10-hydroxy-9-oxido-10-oxodeca-6,8-dienoate
CID 54707971
(E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoic acid
CID 135304747
(Z)-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid
CID 158960981

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-1-hydroxy-1,6-dioxohepta-2,4-dien-2-olate?
The IUPAC name of (2Z,4E)-1-hydroxy-1,6-dioxohepta-2,4-dien-2-olate (CID 54724589) is (2Z,4E)-1-hydroxy-1,6-dioxohepta-2,4-dien-2-olate.
What is the SMILES notation for (2Z,4E)-1-hydroxy-1,6-dioxohepta-2,4-dien-2-olate?
The canonical SMILES for (2Z,4E)-1-hydroxy-1,6-dioxohepta-2,4-dien-2-olate is CC(=O)/C=C/C=C(\[O-])C(=O)O.
What is the InChIKey of (2Z,4E)-1-hydroxy-1,6-dioxohepta-2,4-dien-2-olate?
The InChIKey is HVZGWILTESYJSP-ZPYFUIHZSA-M. The full InChI is InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/p-1/b3-2+,6-4-.
What are the key properties of (2Z,4E)-1-hydroxy-1,6-dioxohepta-2,4-dien-2-olate?
(2Z,4E)-1-hydroxy-1,6-dioxohepta-2,4-dien-2-olate has a molecular weight of 155.13 g/mol, XLogP of -0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-1-hydroxy-1,6-dioxohepta-2,4-dien-2-olate is sourced from PubChem (CID 54724589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).