4-(2-hydroxy-2-methylpent-4-enoyl)oxy-4-oxobutanoic acid

C10H14O6 — CID 174366659

IUPAC4-(2-hydroxy-2-methylpent-4-enoyl)oxy-4-oxobutanoic acid
SMILESC=CCC(C)(O)C(=O)OC(=O)CCC(=O)O
InChIInChI=1S/C10H14O6/c1-3-6-10(2,15)9(14)16-8(13)5-4-7(11)12/h3,15H,1,4-6H2,2H3,(H,11,12)
InChIKeyYFTLLKNZCZJDHH-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.25
Rot. Bonds6

About 4-(2-hydroxy-2-methylpent-4-enoyl)oxy-4-oxobutanoic acid

4-(2-hydroxy-2-methylpent-4-enoyl)oxy-4-oxobutanoic acid (PubChem CID 174366659) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 4-(2-hydroxy-2-methylpent-4-enoyl)oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-hydroxy-2-methylpent-4-enoyl)oxy-4-oxobutanoic acid
PubChem CID174366659
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name4-(2-hydroxy-2-methylpent-4-enoyl)oxy-4-oxobutanoic acid
SMILESC=CCC(C)(O)C(=O)OC(=O)CCC(=O)O
InChIInChI=1S/C10H14O6/c1-3-6-10(2,15)9(14)16-8(13)5-4-7(11)12/h3,15H,1,4-6H2,2H3,(H,11,12)
InChIKeyYFTLLKNZCZJDHH-UHFFFAOYSA-N
XLogP0.25
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(2-hydroxy-2-methylpent-4-enoyl)oxy-4-oxobutanoic 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

ethyl 5-hydroxy-5-methyl-4-oxooct-7-enoate
CID 101044650
4-oxo-4-(2-prop-2-enoyloxypropan-2-yloxy)butanoic acid
CID 139728665
4-[3,3-bis(sulfanyl)butanoyloxy]-4-oxobutanoic acid
CID 155075210
5,5-dimethyloct-7-enoic acid
CID 155168828
4-oxo-4-(3-oxopent-4-enoyloxy)butanoic acid
CID 174954894
disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride
CID 174571865
4-nonadeca-1,4-dien-4-yloxy-4-oxobutanoic acid
CID 173413281
4-[(4E)-henicosa-1,4-dien-4-yl]oxy-4-oxobutanoic acid
CID 88680947
4,4-bis(ethoxycarbonyl)hept-6-enoic acid
CID 10635887
2,2-dimethylpropanoyl 4-oxopentanoate
CID 174793048
2-hydroxyacetic acid;2-hydroxy-2-prop-2-enylpent-4-enoic acid
CID 88654397
4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid
CID 174788075

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-2-methylpent-4-enoyl)oxy-4-oxobutanoic acid?
The IUPAC name of 4-(2-hydroxy-2-methylpent-4-enoyl)oxy-4-oxobutanoic acid (CID 174366659) is 4-(2-hydroxy-2-methylpent-4-enoyl)oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-hydroxy-2-methylpent-4-enoyl)oxy-4-oxobutanoic acid?
The canonical SMILES for 4-(2-hydroxy-2-methylpent-4-enoyl)oxy-4-oxobutanoic acid is C=CCC(C)(O)C(=O)OC(=O)CCC(=O)O.
What is the InChIKey of 4-(2-hydroxy-2-methylpent-4-enoyl)oxy-4-oxobutanoic acid?
The InChIKey is YFTLLKNZCZJDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-3-6-10(2,15)9(14)16-8(13)5-4-7(11)12/h3,15H,1,4-6H2,2H3,(H,11,12).
What are the key properties of 4-(2-hydroxy-2-methylpent-4-enoyl)oxy-4-oxobutanoic acid?
4-(2-hydroxy-2-methylpent-4-enoyl)oxy-4-oxobutanoic acid has a molecular weight of 230.22 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-2-methylpent-4-enoyl)oxy-4-oxobutanoic acid is sourced from PubChem (CID 174366659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).