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

C23H46O4 — CID 6455786

IUPAC[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(C)(CO)CO
InChIInChI=1S/C23H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)27-21-23(2,19-24)20-25/h24-25H,3-21H2,1-2H3
InChIKeyXVKLFAFJGQHUGZ-UHFFFAOYSA-N
MW386.62 g/mol
LogP5.78
Rot. Bonds20

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

[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate (PubChem CID 6455786) has the molecular formula C23H46O4 and a molecular weight of 386.62 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate
PubChem CID6455786
Molecular FormulaC23H46O4
Molecular Weight386.62 g/mol
Exact Mass386.34
IUPAC Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(C)(CO)CO
InChIInChI=1S/C23H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)27-21-23(2,19-24)20-25/h24-25H,3-21H2,1-2H3
InChIKeyXVKLFAFJGQHUGZ-UHFFFAOYSA-N
XLogP5.78
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 55.78
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] octanoate
CID 54006493
[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
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate (CID 6455786) is [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(C)(CO)CO.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate?
The InChIKey is XVKLFAFJGQHUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)27-21-23(2,19-24)20-25/h24-25H,3-21H2,1-2H3.
What are the key properties of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate?
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate has a molecular weight of 386.62 g/mol, XLogP of 5.78, 20 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] octadecanoate is sourced from PubChem (CID 6455786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).