ethenyl 2-(hydroxymethyl)-2-methylbutanoate

C8H14O3 — CID 58709244

IUPACethenyl 2-(hydroxymethyl)-2-methylbutanoate
SMILESC=COC(=O)C(C)(CC)CO
InChIInChI=1S/C8H14O3/c1-4-8(3,6-9)7(10)11-5-2/h5,9H,2,4,6H2,1,3H3
InChIKeyQRPSZXTVAYLQOJ-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.08
Rot. Bonds4

About ethenyl 2-(hydroxymethyl)-2-methylbutanoate

ethenyl 2-(hydroxymethyl)-2-methylbutanoate (PubChem CID 58709244) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is ethenyl 2-(hydroxymethyl)-2-methylbutanoate.

Molecular Properties

Compound Nameethenyl 2-(hydroxymethyl)-2-methylbutanoate
PubChem CID58709244
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Nameethenyl 2-(hydroxymethyl)-2-methylbutanoate
SMILESC=COC(=O)C(C)(CC)CO
InChIInChI=1S/C8H14O3/c1-4-8(3,6-9)7(10)11-5-2/h5,9H,2,4,6H2,1,3H3
InChIKeyQRPSZXTVAYLQOJ-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
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-methyl-2-propylheptanoate
CID 146579738
ethene;ethenyl 2,2-dimethylpropanoate
CID 159810443
ethenyl 2,2-dimethylpent-4-enoate
CID 22590352
ethenyl 2,2,4,4-tetramethylpentanoate
CID 19774400
(2S)-2-(hydroxymethyl)-2-methylbutanoic acid
CID 124539750
acetic acid;ethenyl 2,2-dimethylpropanoate
CID 162337931
methyl 2-(hydroxymethyl)-2-methylpent-4-enoate
CID 18728417
methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437
octadecyl 2-(hydroxymethyl)-2-methylbutanoate
CID 58709243
ethanol;ethenyl acetate
CID 87099759
2-(2-prop-2-enoxyethoxy)ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 58205656
[5-(hydroxymethyl)-5-methylheptan-3-yl] prop-2-enoate
CID 89117261

Frequently Asked Questions

What is the IUPAC name of ethenyl 2-(hydroxymethyl)-2-methylbutanoate?
The IUPAC name of ethenyl 2-(hydroxymethyl)-2-methylbutanoate (CID 58709244) is ethenyl 2-(hydroxymethyl)-2-methylbutanoate.
What is the SMILES notation for ethenyl 2-(hydroxymethyl)-2-methylbutanoate?
The canonical SMILES for ethenyl 2-(hydroxymethyl)-2-methylbutanoate is C=COC(=O)C(C)(CC)CO.
What is the InChIKey of ethenyl 2-(hydroxymethyl)-2-methylbutanoate?
The InChIKey is QRPSZXTVAYLQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-8(3,6-9)7(10)11-5-2/h5,9H,2,4,6H2,1,3H3.
What are the key properties of ethenyl 2-(hydroxymethyl)-2-methylbutanoate?
ethenyl 2-(hydroxymethyl)-2-methylbutanoate has a molecular weight of 158.20 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-(hydroxymethyl)-2-methylbutanoate is sourced from PubChem (CID 58709244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).