1-hydroxybutan-2-yl docosanoate

C26H52O3 — CID 162164384

IUPAC1-hydroxybutan-2-yl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC)CO
InChIInChI=1S/C26H52O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)29-25(4-2)24-27/h25,27H,3-24H2,1-2H3
InChIKeyOTXDNJMEQZBCDA-UHFFFAOYSA-N
MW412.70 g/mol
LogP8.12
Rot. Bonds23

About 1-hydroxybutan-2-yl docosanoate

1-hydroxybutan-2-yl docosanoate (PubChem CID 162164384) has the molecular formula C26H52O3 and a molecular weight of 412.70 g/mol. Its IUPAC name is 1-hydroxybutan-2-yl docosanoate.

Molecular Properties

Compound Name1-hydroxybutan-2-yl docosanoate
PubChem CID162164384
Molecular FormulaC26H52O3
Molecular Weight412.70 g/mol
Exact Mass412.39
IUPAC Name1-hydroxybutan-2-yl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC)CO
InChIInChI=1S/C26H52O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)29-25(4-2)24-27/h25,27H,3-24H2,1-2H3
InChIKeyOTXDNJMEQZBCDA-UHFFFAOYSA-N
XLogP8.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxytetradecan-2-yl octanoate
CID 10546211
[(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate
CID 59520981
(1-chloro-3-hydroxypropan-2-yl) dodecanoate
CID 71749760
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadecanoate
CID 59520968
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tetradecanoate
CID 59520994
[(2R)-1-chloro-3-hydroxypropan-2-yl] hexadecanoate
CID 95858731
octan-3-yl tetracosanoate
CID 87222171
octan-3-yl octanoate
CID 22035452
undecan-3-yl nonanoate
CID 140749833
tetradecan-3-yl heptanoate
CID 146681550
dodecan-3-yl pentadecanoate
CID 54131907
[(2S)-1-hydroxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate
CID 134746023

Frequently Asked Questions

What is the IUPAC name of 1-hydroxybutan-2-yl docosanoate?
The IUPAC name of 1-hydroxybutan-2-yl docosanoate (CID 162164384) is 1-hydroxybutan-2-yl docosanoate.
What is the SMILES notation for 1-hydroxybutan-2-yl docosanoate?
The canonical SMILES for 1-hydroxybutan-2-yl docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC)CO.
What is the InChIKey of 1-hydroxybutan-2-yl docosanoate?
The InChIKey is OTXDNJMEQZBCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)29-25(4-2)24-27/h25,27H,3-24H2,1-2H3.
What are the key properties of 1-hydroxybutan-2-yl docosanoate?
1-hydroxybutan-2-yl docosanoate has a molecular weight of 412.70 g/mol, XLogP of 8.12, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybutan-2-yl docosanoate is sourced from PubChem (CID 162164384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).