2-methoxy-4-oxobut-3-enoic acid;hydrate

C5H8O5 — CID 174417876

IUPAC2-methoxy-4-oxobut-3-enoic acid;hydrate
SMILESCOC(C=C=O)C(=O)O.O
InChIInChI=1S/C5H6O4.H2O/c1-9-4(2-3-6)5(7)8;/h2,4H,1H3,(H,7,8);1H2
InChIKeyXUJMUGGVZUSJNX-UHFFFAOYSA-N
MW148.11 g/mol
LogP-1.35
Rot. Bonds3

About 2-methoxy-4-oxobut-3-enoic acid;hydrate

2-methoxy-4-oxobut-3-enoic acid;hydrate (PubChem CID 174417876) has the molecular formula C5H8O5 and a molecular weight of 148.11 g/mol. Its IUPAC name is 2-methoxy-4-oxobut-3-enoic acid;hydrate.

Molecular Properties

Compound Name2-methoxy-4-oxobut-3-enoic acid;hydrate
PubChem CID174417876
Molecular FormulaC5H8O5
Molecular Weight148.11 g/mol
Exact Mass148.04
IUPAC Name2-methoxy-4-oxobut-3-enoic acid;hydrate
SMILESCOC(C=C=O)C(=O)O.O
InChIInChI=1S/C5H6O4.H2O/c1-9-4(2-3-6)5(7)8;/h2,4H,1H3,(H,7,8);1H2
InChIKeyXUJMUGGVZUSJNX-UHFFFAOYSA-N
XLogP-1.35
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.11
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxypent-3-enoic acid
CID 131268395
(E)-5-hydroxy-2-methoxypent-3-enoic acid
CID 57173639
(2S)-2-cyano-2-methoxyacetic acid
CID 170443452
(E)-2-methoxy-4-phenylbut-3-enoic acid
CID 11217749
4-oxo-2-(2-oxoethyl)but-3-enoic acid
CID 174726146
2-(3,3-dimethoxypropyl)propanedioic acid
CID 88660648
2-bromo-2-methoxyacetic acid
CID 20525444
2-methoxypropanoic acid;titanium
CID 175177225
2-methoxypropanoic acid;zirconium
CID 174567743
2-amino-2-methoxyacetic acid
CID 23501104
acetic acid;carbonocyanidic acid;hydrate
CID 173278847
acetic acid;carbonocyanidic acid
CID 87059640

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-oxobut-3-enoic acid;hydrate?
The IUPAC name of 2-methoxy-4-oxobut-3-enoic acid;hydrate (CID 174417876) is 2-methoxy-4-oxobut-3-enoic acid;hydrate.
What is the SMILES notation for 2-methoxy-4-oxobut-3-enoic acid;hydrate?
The canonical SMILES for 2-methoxy-4-oxobut-3-enoic acid;hydrate is COC(C=C=O)C(=O)O.O.
What is the InChIKey of 2-methoxy-4-oxobut-3-enoic acid;hydrate?
The InChIKey is XUJMUGGVZUSJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4.H2O/c1-9-4(2-3-6)5(7)8;/h2,4H,1H3,(H,7,8);1H2.
What are the key properties of 2-methoxy-4-oxobut-3-enoic acid;hydrate?
2-methoxy-4-oxobut-3-enoic acid;hydrate has a molecular weight of 148.11 g/mol, XLogP of -1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-oxobut-3-enoic acid;hydrate is sourced from PubChem (CID 174417876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).