2-oxopent-4-enoic acid

C5H6O3 — CID 976

IUPAC2-oxopent-4-enoic acid
SMILESC=CCC(=O)C(=O)O
InChIInChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)
InChIKeyNOXRYJAWRSNUJD-UHFFFAOYSA-N
MW114.10 g/mol
LogP0.22
Rot. Bonds3

About 2-oxopent-4-enoic acid

2-oxopent-4-enoic acid (PubChem CID 976) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is 2-oxopent-4-enoic acid.

Molecular Properties

Compound Name2-oxopent-4-enoic acid
PubChem CID976
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Name2-oxopent-4-enoic acid
SMILESC=CCC(=O)C(=O)O
InChIInChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)
InChIKeyNOXRYJAWRSNUJD-UHFFFAOYSA-N
XLogP0.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-Pentenoic acid
CID 61138
2-Oxohex-5-enoic acid
CID 54321116
2-Oxopent-4-enoate
CID 9543147
Cis-2-oxohex-4-enoic acid
CID 6442183
(4E)-2-Oxohexenoic acid
CID 5280996
Water 4-pentenoic acid
CID 129856307
2-Oxo-4-hexenoic acid
CID 176921
2-Oxohept-4-ene-1,7-dioic acid
CID 15386024
3-Methyl-2-oxopent-4-enoic acid
CID 22015955
3,3-Difluoro-2-oxopent-4-enoic acid
CID 89921763
(4Z)-2-oxohept-4-enedioic acid
CID 91828274
CID 135886619
CID 135886619

Frequently Asked Questions

What is the IUPAC name of 2-oxopent-4-enoic acid?
The IUPAC name of 2-oxopent-4-enoic acid (CID 976) is 2-oxopent-4-enoic acid.
What is the SMILES notation for 2-oxopent-4-enoic acid?
The canonical SMILES for 2-oxopent-4-enoic acid is C=CCC(=O)C(=O)O.
What is the InChIKey of 2-oxopent-4-enoic acid?
The InChIKey is NOXRYJAWRSNUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8).
What are the key properties of 2-oxopent-4-enoic acid?
2-oxopent-4-enoic acid has a molecular weight of 114.10 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopent-4-enoic acid is sourced from PubChem (CID 976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).