[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate

C13H26O4 — CID 54006493

IUPAC[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate
SMILESCCCCCCCC(=O)OCC(C)(CO)CO
InChIInChI=1S/C13H26O4/c1-3-4-5-6-7-8-12(16)17-11-13(2,9-14)10-15/h14-15H,3-11H2,1-2H3
InChIKeyKPFZNPDRATYDIP-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.88
Rot. Bonds10

About [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate

[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate (PubChem CID 54006493) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate
PubChem CID54006493
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate
SMILESCCCCCCCC(=O)OCC(C)(CO)CO
InChIInChI=1S/C13H26O4/c1-3-4-5-6-7-8-12(16)17-11-13(2,9-14)10-15/h14-15H,3-11H2,1-2H3
InChIKeyKPFZNPDRATYDIP-UHFFFAOYSA-N
XLogP1.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate
CID 6455786
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate
CID 101287111
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate
CID 101287106
(2-methyl-2-octyldodecyl) dodecanoate
CID 138503903
(2-decyl-2-methyltetradecyl) dodecanoate
CID 138503814
(2-hexyl-2-methyldecyl) octadecanoate
CID 138503916
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate (CID 54006493) is [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate is CCCCCCCC(=O)OCC(C)(CO)CO.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate?
The InChIKey is KPFZNPDRATYDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-3-4-5-6-7-8-12(16)17-11-13(2,9-14)10-15/h14-15H,3-11H2,1-2H3.
What are the key properties of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate?
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate has a molecular weight of 246.35 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate is sourced from PubChem (CID 54006493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).