[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate

C23H46O5 — CID 101287106

IUPAC[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate
SMILESCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCCCCO
InChIInChI=1S/C23H46O5/c1-23(19-25,20-26)21-28-22(27)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24/h24-26H,2-21H2,1H3
InChIKeyYXTYGRVPKZDWJE-UHFFFAOYSA-N
MW402.62 g/mol
LogP4.75
Rot. Bonds21

About [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate

[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate (PubChem CID 101287106) has the molecular formula C23H46O5 and a molecular weight of 402.62 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate
PubChem CID101287106
Molecular FormulaC23H46O5
Molecular Weight402.62 g/mol
Exact Mass402.33
IUPAC Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate
SMILESCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCCCCO
InChIInChI=1S/C23H46O5/c1-23(19-25,20-26)21-28-22(27)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24/h24-26H,2-21H2,1H3
InChIKeyYXTYGRVPKZDWJE-UHFFFAOYSA-N
XLogP4.75
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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] 23-hydroxytricosanoate
CID 101287111
[3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate
CID 101287126
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate
CID 6455786
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate
CID 54006493
6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate
CID 58435885
[2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate
CID 101287211
[2-(21-hydroxyhenicosanoyloxymethyl)-2-(hydroxymethyl)butyl] 21-hydroxyhenicosanoate
CID 101287220
2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate
CID 101287178
(3-formyloxy-2,2-dimethylpropyl) 6-hydroxyhexanoate
CID 90713784
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
bis(2-amino-2-methylpropyl) hexanedioate
CID 102190255
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-oct-5-enoate
CID 88969482

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate (CID 101287106) is [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate is CC(CO)(CO)COC(=O)CCCCCCCCCCCCCCCCCO.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate?
The InChIKey is YXTYGRVPKZDWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O5/c1-23(19-25,20-26)21-28-22(27)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24/h24-26H,2-21H2,1H3.
What are the key properties of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate?
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate has a molecular weight of 402.62 g/mol, XLogP of 4.75, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate is sourced from PubChem (CID 101287106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).