3-hydroxy-4-oxo-4-prop-2-enoxybutanoic acid

C7H10O5 — CID 18674543

IUPAC3-hydroxy-4-oxo-4-prop-2-enoxybutanoic acid
SMILESC=CCOC(=O)C(O)CC(=O)O
InChIInChI=1S/C7H10O5/c1-2-3-12-7(11)5(8)4-6(9)10/h2,5,8H,1,3-4H2,(H,9,10)
InChIKeyCRAZNSKVJIJQOO-UHFFFAOYSA-N
MW174.15 g/mol
LogP-0.45
Rot. Bonds5

About 3-hydroxy-4-oxo-4-prop-2-enoxybutanoic acid

3-hydroxy-4-oxo-4-prop-2-enoxybutanoic acid (PubChem CID 18674543) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is 3-hydroxy-4-oxo-4-prop-2-enoxybutanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-oxo-4-prop-2-enoxybutanoic acid
PubChem CID18674543
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name3-hydroxy-4-oxo-4-prop-2-enoxybutanoic acid
SMILESC=CCOC(=O)C(O)CC(=O)O
InChIInChI=1S/C7H10O5/c1-2-3-12-7(11)5(8)4-6(9)10/h2,5,8H,1,3-4H2,(H,9,10)
InChIKeyCRAZNSKVJIJQOO-UHFFFAOYSA-N
XLogP-0.45
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-hydroxy-4-oxo-4-prop-2-enoxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diallyl tartrate
CID 534329
Diprop-2-en-1-yl 2-hydroxybutanedioate
CID 245430
Diprop-2-en-1-yl (2R,3R)-2,3-dihydroxybutanedioate
CID 13348842
3-Hydroxy-4-(3-methylbut-2-enoxy)-4-oxobutanoic acid
CID 86260631
bis(2-methylbut-3-en-2-yl) (2S)-2-hydroxybutanedioate
CID 24776976
Dimethyl 2-prop-2-enoxybutanedioate
CID 85777384
4-Allyl 1-methyl (2s)-malate
CID 129705716
diethyl (2R,3R)-2-hydroxy-3-prop-2-enoxybutanedioate
CID 10562351
prop-2-enyl (2S)-2,3-dihydroxypropanoate
CID 11480521
3-Hydroxy-4-prop-2-enoxybutanoic acid
CID 14794986
prop-2-enyl (2S,3R)-3-(hydroxymethyl)oxirane-2-carboxylate
CID 15045102
Prop-2-enyl 3-(hydroxymethyl)oxirane-2-carboxylate
CID 19093089

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-oxo-4-prop-2-enoxybutanoic acid?
The IUPAC name of 3-hydroxy-4-oxo-4-prop-2-enoxybutanoic acid (CID 18674543) is 3-hydroxy-4-oxo-4-prop-2-enoxybutanoic acid.
What is the SMILES notation for 3-hydroxy-4-oxo-4-prop-2-enoxybutanoic acid?
The canonical SMILES for 3-hydroxy-4-oxo-4-prop-2-enoxybutanoic acid is C=CCOC(=O)C(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-oxo-4-prop-2-enoxybutanoic acid?
The InChIKey is CRAZNSKVJIJQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c1-2-3-12-7(11)5(8)4-6(9)10/h2,5,8H,1,3-4H2,(H,9,10).
What are the key properties of 3-hydroxy-4-oxo-4-prop-2-enoxybutanoic acid?
3-hydroxy-4-oxo-4-prop-2-enoxybutanoic acid has a molecular weight of 174.15 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-oxo-4-prop-2-enoxybutanoic acid is sourced from PubChem (CID 18674543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).