methyl 2-(hydroxymethyl)-2-methylpent-4-enoate

C8H14O3 — CID 18728417

IUPACmethyl 2-(hydroxymethyl)-2-methylpent-4-enoate
SMILESC=CCC(C)(CO)C(=O)OC
InChIInChI=1S/C8H14O3/c1-4-5-8(2,6-9)7(10)11-3/h4,9H,1,5-6H2,2-3H3
InChIKeyBZJOHLLFXWOXBF-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.73
Rot. Bonds4

About methyl 2-(hydroxymethyl)-2-methylpent-4-enoate

methyl 2-(hydroxymethyl)-2-methylpent-4-enoate (PubChem CID 18728417) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl 2-(hydroxymethyl)-2-methylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(hydroxymethyl)-2-methylpent-4-enoate
PubChem CID18728417
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl 2-(hydroxymethyl)-2-methylpent-4-enoate
SMILESC=CCC(C)(CO)C(=O)OC
InChIInChI=1S/C8H14O3/c1-4-5-8(2,6-9)7(10)11-3/h4,9H,1,5-6H2,2-3H3
InChIKeyBZJOHLLFXWOXBF-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

methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437
methyl (2S)-2-amino-2-methylpent-4-enoate
CID 10261200
methyl 2-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 10658806
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
1-aminoethyl 2-methyl-2-prop-2-enylpent-4-enoate
CID 174488655
methyl 2,2-bis(hydroxymethyl)but-3-enoate
CID 171905249
1-hydroxypropyl 2-methyl-2-prop-2-enylpent-4-enoate
CID 174488664
methyl (2S)-2-(aziridin-1-yl)-2-methylpent-4-enoate
CID 163655825
methyl 2-methyl-2-(1,2,2-trifluoroethyl)pent-4-enoate
CID 138473241
methyl 5-hydroxy-2-(hydroxymethyl)-2-methylpentanoate
CID 129202737
dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
CID 46895391
methyl (2R)-2-amino-2-(sulfanylmethyl)pent-4-enoate
CID 134988201

Frequently Asked Questions

What is the IUPAC name of methyl 2-(hydroxymethyl)-2-methylpent-4-enoate?
The IUPAC name of methyl 2-(hydroxymethyl)-2-methylpent-4-enoate (CID 18728417) is methyl 2-(hydroxymethyl)-2-methylpent-4-enoate.
What is the SMILES notation for methyl 2-(hydroxymethyl)-2-methylpent-4-enoate?
The canonical SMILES for methyl 2-(hydroxymethyl)-2-methylpent-4-enoate is C=CCC(C)(CO)C(=O)OC.
What is the InChIKey of methyl 2-(hydroxymethyl)-2-methylpent-4-enoate?
The InChIKey is BZJOHLLFXWOXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-5-8(2,6-9)7(10)11-3/h4,9H,1,5-6H2,2-3H3.
What are the key properties of methyl 2-(hydroxymethyl)-2-methylpent-4-enoate?
methyl 2-(hydroxymethyl)-2-methylpent-4-enoate 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 methyl 2-(hydroxymethyl)-2-methylpent-4-enoate is sourced from PubChem (CID 18728417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).