[2-(hydroxymethyl)-2-propylhexyl] 2-methylbut-2-enoate

C15H28O3 — CID 57088246

IUPAC[2-(hydroxymethyl)-2-propylhexyl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCC(CO)(CCC)CCCC
InChIInChI=1S/C15H28O3/c1-5-8-10-15(11-16,9-6-2)12-18-14(17)13(4)7-3/h7,16H,5-6,8-12H2,1-4H3
InChIKeyOYDBGXGYNHSMFG-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.46
Rot. Bonds9

About [2-(hydroxymethyl)-2-propylhexyl] 2-methylbut-2-enoate

[2-(hydroxymethyl)-2-propylhexyl] 2-methylbut-2-enoate (PubChem CID 57088246) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is [2-(hydroxymethyl)-2-propylhexyl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-2-propylhexyl] 2-methylbut-2-enoate
PubChem CID57088246
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name[2-(hydroxymethyl)-2-propylhexyl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCC(CO)(CCC)CCCC
InChIInChI=1S/C15H28O3/c1-5-8-10-15(11-16,9-6-2)12-18-14(17)13(4)7-3/h7,16H,5-6,8-12H2,1-4H3
InChIKeyOYDBGXGYNHSMFG-UHFFFAOYSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-(hydroxymethyl)-2-propylhexyl] 2-methylbut-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

2,2-bis(hydroxymethyl)hexyl hydrogen carbonate
CID 54042494
2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol
CID 159748951
[2-(hydroxymethyl)-2-phenylpentyl] 2-methylbut-2-enoate
CID 57069081
undecyl (E)-2-methylbut-2-enoate
CID 91701896
6-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,5-dimethyl-6-oxohexa-2,4-dienoic acid
CID 90920700
2,2-dipropylhexan-1-ol;2-ethyl-2-propylhexan-1-ol
CID 23057811
2-pentyl-2-propylpropane-1,3-diol
CID 18188395
hydroxymethyl (E)-2-methylbut-2-enoate
CID 87487357
(2-hydroxy-2-methylbut-3-enyl) (E)-2-methylbut-2-enoate
CID 5367751
2-(iodomethyl)-2-propylhexan-1-ol
CID 154188986
[2,2-bis(dihydroxymethyl)-3,3-dihydroxypropyl] 2-methylbut-2-enoate
CID 57139885
2-butyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 162113428

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-2-propylhexyl] 2-methylbut-2-enoate?
The IUPAC name of [2-(hydroxymethyl)-2-propylhexyl] 2-methylbut-2-enoate (CID 57088246) is [2-(hydroxymethyl)-2-propylhexyl] 2-methylbut-2-enoate.
What is the SMILES notation for [2-(hydroxymethyl)-2-propylhexyl] 2-methylbut-2-enoate?
The canonical SMILES for [2-(hydroxymethyl)-2-propylhexyl] 2-methylbut-2-enoate is CC=C(C)C(=O)OCC(CO)(CCC)CCCC.
What is the InChIKey of [2-(hydroxymethyl)-2-propylhexyl] 2-methylbut-2-enoate?
The InChIKey is OYDBGXGYNHSMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-5-8-10-15(11-16,9-6-2)12-18-14(17)13(4)7-3/h7,16H,5-6,8-12H2,1-4H3.
What are the key properties of [2-(hydroxymethyl)-2-propylhexyl] 2-methylbut-2-enoate?
[2-(hydroxymethyl)-2-propylhexyl] 2-methylbut-2-enoate has a molecular weight of 256.39 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-2-propylhexyl] 2-methylbut-2-enoate is sourced from PubChem (CID 57088246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).