ethenyl 4-hydroxy-2-methylbutanoate

C7H12O3 — CID 174580533

IUPACethenyl 4-hydroxy-2-methylbutanoate
SMILESC=COC(=O)C(C)CCO
InChIInChI=1S/C7H12O3/c1-3-10-7(9)6(2)4-5-8/h3,6,8H,1,4-5H2,2H3
InChIKeyDXBVCLFPZFUHDY-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.69
Rot. Bonds4

About ethenyl 4-hydroxy-2-methylbutanoate

ethenyl 4-hydroxy-2-methylbutanoate (PubChem CID 174580533) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is ethenyl 4-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Nameethenyl 4-hydroxy-2-methylbutanoate
PubChem CID174580533
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Nameethenyl 4-hydroxy-2-methylbutanoate
SMILESC=COC(=O)C(C)CCO
InChIInChI=1S/C7H12O3/c1-3-10-7(9)6(2)4-5-8/h3,6,8H,1,4-5H2,2H3
InChIKeyDXBVCLFPZFUHDY-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethenyl 2-aminopropanoate
CID 23374910
(2R)-4-hydroxy-2-methylbutanamide
CID 89453282
3-ethenoxy-2-methyl-3-oxopropanoic acid
CID 139933111
ethenyl (2S)-2-amino-4-methylpentanoate
CID 57471579
[1-(1-ethenoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl] (2R)-2-aminopropanoate
CID 163510228
ethenyl 2,2-dihydroxyacetate
CID 172859398
sodium;ethenyl carbamate;hydride
CID 174882073
ethenyl 3,3,3-trifluoro-2-methylpropanoate
CID 174926990
1,1-di(propan-2-yl)hydrazine;propan-2-yl 4-hydroxy-2-methylbutanoate
CID 145423953
ethenyl 2-octyldecanoate
CID 88608702
ethenyl 2-chloroacetate;ethenyl 2-chloropropanoate
CID 23322956
4-hydroxy-2-methylbutanoic acid;hydrochloride
CID 90219221

Frequently Asked Questions

What is the IUPAC name of ethenyl 4-hydroxy-2-methylbutanoate?
The IUPAC name of ethenyl 4-hydroxy-2-methylbutanoate (CID 174580533) is ethenyl 4-hydroxy-2-methylbutanoate.
What is the SMILES notation for ethenyl 4-hydroxy-2-methylbutanoate?
The canonical SMILES for ethenyl 4-hydroxy-2-methylbutanoate is C=COC(=O)C(C)CCO.
What is the InChIKey of ethenyl 4-hydroxy-2-methylbutanoate?
The InChIKey is DXBVCLFPZFUHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-10-7(9)6(2)4-5-8/h3,6,8H,1,4-5H2,2H3.
What are the key properties of ethenyl 4-hydroxy-2-methylbutanoate?
ethenyl 4-hydroxy-2-methylbutanoate has a molecular weight of 144.17 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 4-hydroxy-2-methylbutanoate is sourced from PubChem (CID 174580533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).