2-acetyl-2-hydroxypent-4-enoic acid

C7H10O4 — CID 87349854

IUPAC2-acetyl-2-hydroxypent-4-enoic acid
SMILESC=CCC(O)(C(C)=O)C(=O)O
InChIInChI=1S/C7H10O4/c1-3-4-7(11,5(2)8)6(9)10/h3,11H,1,4H2,2H3,(H,9,10)
InChIKeyYLBZCNMURLGUTR-UHFFFAOYSA-N
MW158.15 g/mol
LogP-0.03
Rot. Bonds4

About 2-acetyl-2-hydroxypent-4-enoic acid

2-acetyl-2-hydroxypent-4-enoic acid (PubChem CID 87349854) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 2-acetyl-2-hydroxypent-4-enoic acid.

Molecular Properties

Compound Name2-acetyl-2-hydroxypent-4-enoic acid
PubChem CID87349854
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name2-acetyl-2-hydroxypent-4-enoic acid
SMILESC=CCC(O)(C(C)=O)C(=O)O
InChIInChI=1S/C7H10O4/c1-3-4-7(11,5(2)8)6(9)10/h3,11H,1,4H2,2H3,(H,9,10)
InChIKeyYLBZCNMURLGUTR-UHFFFAOYSA-N
XLogP-0.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-acetyl-2-hydroxypent-4-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-hydroxypent-4-enoic acid?
The IUPAC name of 2-acetyl-2-hydroxypent-4-enoic acid (CID 87349854) is 2-acetyl-2-hydroxypent-4-enoic acid.
What is the SMILES notation for 2-acetyl-2-hydroxypent-4-enoic acid?
The canonical SMILES for 2-acetyl-2-hydroxypent-4-enoic acid is C=CCC(O)(C(C)=O)C(=O)O.
What is the InChIKey of 2-acetyl-2-hydroxypent-4-enoic acid?
The InChIKey is YLBZCNMURLGUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-3-4-7(11,5(2)8)6(9)10/h3,11H,1,4H2,2H3,(H,9,10).
What are the key properties of 2-acetyl-2-hydroxypent-4-enoic acid?
2-acetyl-2-hydroxypent-4-enoic acid has a molecular weight of 158.15 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-hydroxypent-4-enoic acid is sourced from PubChem (CID 87349854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).