(2E)-1-hydroxy-1-oxopenta-2,4-dien-2-olate

C5H5O3- — CID 54675827

IUPAC(2E)-1-hydroxy-1-oxopenta-2,4-dien-2-olate
SMILESC=C/C=C(/[O-])C(=O)O
InChIInChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3+
InChIKeyVHTQQDXPNUTMNB-ONEGZZNKSA-M
MW113.09 g/mol
LogP-0.50
Rot. Bonds2

About (2E)-1-hydroxy-1-oxopenta-2,4-dien-2-olate

(2E)-1-hydroxy-1-oxopenta-2,4-dien-2-olate (PubChem CID 54675827) has the molecular formula C5H5O3- and a molecular weight of 113.09 g/mol. Its IUPAC name is (2E)-1-hydroxy-1-oxopenta-2,4-dien-2-olate.

Molecular Properties

Compound Name(2E)-1-hydroxy-1-oxopenta-2,4-dien-2-olate
PubChem CID54675827
Molecular FormulaC5H5O3-
Molecular Weight113.09 g/mol
Exact Mass113.02
IUPAC Name(2E)-1-hydroxy-1-oxopenta-2,4-dien-2-olate
SMILESC=C/C=C(/[O-])C(=O)O
InChIInChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3+
InChIKeyVHTQQDXPNUTMNB-ONEGZZNKSA-M
XLogP-0.50
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.09
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(2Z,4E)-1-hydroxy-1,6-dioxohepta-2,4-dien-2-olate
CID 54724589
(2Z,4E)-6-chloro-1-hydroxy-1,6-dioxohexa-2,4-dien-2-olate
CID 135398053
(E)-5-hydroxy-2-methylidene-4-oxido-5-oxopent-3-enoate
CID 54750829
acetic acid;buta-1,3-diene-1,1-diol
CID 174422990
(2E)-2-[(E)-1-hydroxyprop-1-enyl]penta-2,4-dienoic acid
CID 143334790
(2E)-2-ethylpenta-2,4-dienoic acid
CID 118517754
(2E,3Z)-3-methyl-2-prop-2-enylidenehexa-3,5-dienoic acid
CID 143334780
(2Z,4E)-1-hydroxy-6-methoxy-1,6-dioxohexa-2,4-dien-2-olate
CID 122706191
azane;hydron;2-hydroxy-2-oxoacetate
CID 173005395
azane;prop-2-enoic acid
CID 173158019
(5E,7Z)-9-hydroxy-8-oxido-4,9-dioxonona-5,7-dienoate
CID 54689772
(Z)-1-hydroxy-1-oxopent-2-en-2-olate
CID 54687411

Frequently Asked Questions

What is the IUPAC name of (2E)-1-hydroxy-1-oxopenta-2,4-dien-2-olate?
The IUPAC name of (2E)-1-hydroxy-1-oxopenta-2,4-dien-2-olate (CID 54675827) is (2E)-1-hydroxy-1-oxopenta-2,4-dien-2-olate.
What is the SMILES notation for (2E)-1-hydroxy-1-oxopenta-2,4-dien-2-olate?
The canonical SMILES for (2E)-1-hydroxy-1-oxopenta-2,4-dien-2-olate is C=C/C=C(/[O-])C(=O)O.
What is the InChIKey of (2E)-1-hydroxy-1-oxopenta-2,4-dien-2-olate?
The InChIKey is VHTQQDXPNUTMNB-ONEGZZNKSA-M. The full InChI is InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3+.
What are the key properties of (2E)-1-hydroxy-1-oxopenta-2,4-dien-2-olate?
(2E)-1-hydroxy-1-oxopenta-2,4-dien-2-olate has a molecular weight of 113.09 g/mol, XLogP of -0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-hydroxy-1-oxopenta-2,4-dien-2-olate is sourced from PubChem (CID 54675827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).