propyl 2-hydroxybut-3-enoate

C7H12O3 — CID 130122526

IUPACpropyl 2-hydroxybut-3-enoate
SMILESC=CC(O)C(=O)OCCC
InChIInChI=1S/C7H12O3/c1-3-5-10-7(9)6(8)4-2/h4,6,8H,2-3,5H2,1H3
InChIKeyMSOFTQQVQCGPET-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.49
Rot. Bonds4

About propyl 2-hydroxybut-3-enoate

propyl 2-hydroxybut-3-enoate (PubChem CID 130122526) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is propyl 2-hydroxybut-3-enoate.

Molecular Properties

Compound Namepropyl 2-hydroxybut-3-enoate
PubChem CID130122526
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Namepropyl 2-hydroxybut-3-enoate
SMILESC=CC(O)C(=O)OCCC
InChIInChI=1S/C7H12O3/c1-3-5-10-7(9)6(8)4-2/h4,6,8H,2-3,5H2,1H3
InChIKeyMSOFTQQVQCGPET-UHFFFAOYSA-N
XLogP0.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propyl 2-hydroxybut-3-enoate 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 propyl 2-hydroxybut-3-enoate?
The IUPAC name of propyl 2-hydroxybut-3-enoate (CID 130122526) is propyl 2-hydroxybut-3-enoate.
What is the SMILES notation for propyl 2-hydroxybut-3-enoate?
The canonical SMILES for propyl 2-hydroxybut-3-enoate is C=CC(O)C(=O)OCCC.
What is the InChIKey of propyl 2-hydroxybut-3-enoate?
The InChIKey is MSOFTQQVQCGPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-5-10-7(9)6(8)4-2/h4,6,8H,2-3,5H2,1H3.
What are the key properties of propyl 2-hydroxybut-3-enoate?
propyl 2-hydroxybut-3-enoate has a molecular weight of 144.17 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-hydroxybut-3-enoate is sourced from PubChem (CID 130122526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).