[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate

C28H56O5 — CID 101287111

IUPAC[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate
SMILESCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C28H56O5/c1-28(24-30,25-31)26-33-27(32)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-29/h29-31H,2-26H2,1H3
InChIKeyYFOADYHAWVWBLY-UHFFFAOYSA-N
MW472.75 g/mol
LogP6.70
Rot. Bonds26

About [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate

[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate (PubChem CID 101287111) has the molecular formula C28H56O5 and a molecular weight of 472.75 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate
PubChem CID101287111
Molecular FormulaC28H56O5
Molecular Weight472.75 g/mol
Exact Mass472.41
IUPAC Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate
SMILESCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C28H56O5/c1-28(24-30,25-31)26-33-27(32)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-29/h29-31H,2-26H2,1H3
InChIKeyYFOADYHAWVWBLY-UHFFFAOYSA-N
XLogP6.70
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.75
LogP ≤ 56.70
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] 18-hydroxyoctadecanoate
CID 101287106
[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] 23-hydroxytricosanoate?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate (CID 101287111) is [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate is CC(CO)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate?
The InChIKey is YFOADYHAWVWBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O5/c1-28(24-30,25-31)26-33-27(32)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-29/h29-31H,2-26H2,1H3.
What are the key properties of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate?
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate has a molecular weight of 472.75 g/mol, XLogP of 6.70, 26 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] 23-hydroxytricosanoate is sourced from PubChem (CID 101287111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).