2-hydroxybut-3-enyl 2-methylpropanoate

C8H14O3 — CID 22173642

IUPAC2-hydroxybut-3-enyl 2-methylpropanoate
SMILESC=CC(O)COC(=O)C(C)C
InChIInChI=1S/C8H14O3/c1-4-7(9)5-11-8(10)6(2)3/h4,6-7,9H,1,5H2,2-3H3
InChIKeyUNIMNEQQARXSIP-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.73
Rot. Bonds4

About 2-hydroxybut-3-enyl 2-methylpropanoate

2-hydroxybut-3-enyl 2-methylpropanoate (PubChem CID 22173642) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-hydroxybut-3-enyl 2-methylpropanoate.

Molecular Properties

Compound Name2-hydroxybut-3-enyl 2-methylpropanoate
PubChem CID22173642
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2-hydroxybut-3-enyl 2-methylpropanoate
SMILESC=CC(O)COC(=O)C(C)C
InChIInChI=1S/C8H14O3/c1-4-7(9)5-11-8(10)6(2)3/h4,6-7,9H,1,5H2,2-3H3
InChIKeyUNIMNEQQARXSIP-UHFFFAOYSA-N
XLogP0.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoroethyl 2-methylpropanoate
CID 87205519
ethane;propane;prop-2-enyl 2-methylpropanoate
CID 158123161
2-ethylbutyl 2-methylpropanoate
CID 551315
ethyl 2-methylpropanoate;formic acid
CID 175762228
2,2-dimethoxyethyl 2-methylpropanoate
CID 86008683
bis(2-methylpropyl) 2-but-3-en-2-ylpropanedioate
CID 171777591
2-aminobutyl 2-methylpropanoate
CID 123412425
butanoic acid;2-methylpropyl 2-methylpropanoate
CID 174912688
2,2-dicyanoethyl 2-methylpropanoate
CID 167103926
2-iodobutyl 2-methylpropanoate
CID 87446534
[2-methyl-3-(2-methylpropanoyloxy)propyl] 2-methylbut-2-enoate
CID 163045211
2-hydroxypropyl 2-methyl-3-prop-2-enoyloxypropanoate
CID 151533065

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybut-3-enyl 2-methylpropanoate?
The IUPAC name of 2-hydroxybut-3-enyl 2-methylpropanoate (CID 22173642) is 2-hydroxybut-3-enyl 2-methylpropanoate.
What is the SMILES notation for 2-hydroxybut-3-enyl 2-methylpropanoate?
The canonical SMILES for 2-hydroxybut-3-enyl 2-methylpropanoate is C=CC(O)COC(=O)C(C)C.
What is the InChIKey of 2-hydroxybut-3-enyl 2-methylpropanoate?
The InChIKey is UNIMNEQQARXSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-7(9)5-11-8(10)6(2)3/h4,6-7,9H,1,5H2,2-3H3.
What are the key properties of 2-hydroxybut-3-enyl 2-methylpropanoate?
2-hydroxybut-3-enyl 2-methylpropanoate has a molecular weight of 158.20 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybut-3-enyl 2-methylpropanoate is sourced from PubChem (CID 22173642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).