[(2S)-2-hydroxybutyl] prop-2-enoate

C7H12O3 — CID 141242121

IUPAC[(2S)-2-hydroxybutyl] prop-2-enoate
SMILESC=CC(=O)OC[C@@H](O)CC
InChIInChI=1S/C7H12O3/c1-3-6(8)5-10-7(9)4-2/h4,6,8H,2-3,5H2,1H3/t6-/m0/s1
InChIKeyNJRHMGPRPPEGQL-LURJTMIESA-N
MW144.17 g/mol
LogP0.49
Rot. Bonds4

About [(2S)-2-hydroxybutyl] prop-2-enoate

[(2S)-2-hydroxybutyl] prop-2-enoate (PubChem CID 141242121) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is [(2S)-2-hydroxybutyl] prop-2-enoate.

Molecular Properties

Compound Name[(2S)-2-hydroxybutyl] prop-2-enoate
PubChem CID141242121
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name[(2S)-2-hydroxybutyl] prop-2-enoate
SMILESC=CC(=O)OC[C@@H](O)CC
InChIInChI=1S/C7H12O3/c1-3-6(8)5-10-7(9)4-2/h4,6,8H,2-3,5H2,1H3/t6-/m0/s1
InChIKeyNJRHMGPRPPEGQL-LURJTMIESA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S)-2-hydroxybutyl] prop-2-enoate 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

2-hydroxybutyl prop-2-enoate;2-methyloxirane
CID 141341823
(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
2-hydroxybutyl 4-oxo-4-prop-2-enoylperoxybutanoate
CID 175863473
(2-hydroxy-3-sulfanylpropyl) prop-2-enoate
CID 90160037
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
(4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate
CID 155788262
[3-(diethylamino)-2-hydroxypropyl] prop-2-enoate;hydroiodide
CID 173034906
diethyl-(2-hydroxy-3-prop-2-enoyloxypropyl)azanium fluoride
CID 87218021
(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate
CID 176752228
(3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-dimethylmethanamine
CID 87225254
(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylpropanoate
CID 88553143
(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethylazanium iodide
CID 87218104

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxybutyl] prop-2-enoate?
The IUPAC name of [(2S)-2-hydroxybutyl] prop-2-enoate (CID 141242121) is [(2S)-2-hydroxybutyl] prop-2-enoate.
What is the SMILES notation for [(2S)-2-hydroxybutyl] prop-2-enoate?
The canonical SMILES for [(2S)-2-hydroxybutyl] prop-2-enoate is C=CC(=O)OC[C@@H](O)CC.
What is the InChIKey of [(2S)-2-hydroxybutyl] prop-2-enoate?
The InChIKey is NJRHMGPRPPEGQL-LURJTMIESA-N. The full InChI is InChI=1S/C7H12O3/c1-3-6(8)5-10-7(9)4-2/h4,6,8H,2-3,5H2,1H3/t6-/m0/s1.
What are the key properties of [(2S)-2-hydroxybutyl] prop-2-enoate?
[(2S)-2-hydroxybutyl] prop-2-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 [(2S)-2-hydroxybutyl] prop-2-enoate is sourced from PubChem (CID 141242121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).