2-hydroxyhexyl icosanoate

C26H52O3 — CID 178043502

IUPAC2-hydroxyhexyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CCCC
InChIInChI=1S/C26H52O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(28)29-24-25(27)22-6-4-2/h25,27H,3-24H2,1-2H3
InChIKeyGXSZNUBKZBNMFT-UHFFFAOYSA-N
MW412.70 g/mol
LogP8.12
Rot. Bonds23

About 2-hydroxyhexyl icosanoate

2-hydroxyhexyl icosanoate (PubChem CID 178043502) has the molecular formula C26H52O3 and a molecular weight of 412.70 g/mol. Its IUPAC name is 2-hydroxyhexyl icosanoate.

Molecular Properties

Compound Name2-hydroxyhexyl icosanoate
PubChem CID178043502
Molecular FormulaC26H52O3
Molecular Weight412.70 g/mol
Exact Mass412.39
IUPAC Name2-hydroxyhexyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CCCC
InChIInChI=1S/C26H52O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(28)29-24-25(27)22-6-4-2/h25,27H,3-24H2,1-2H3
InChIKeyGXSZNUBKZBNMFT-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

2-hydroxynonyl octanoate
CID 141214570
2-hydroxydodecyl hexadecanoate
CID 150178646
[(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate
CID 99712599
2-hydroxypentyl hexadecanoate
CID 178043487
2-hydroxypentyl heptanoate
CID 19808030
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] henicosanoate
CID 131800392
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyhexyl icosanoate?
The IUPAC name of 2-hydroxyhexyl icosanoate (CID 178043502) is 2-hydroxyhexyl icosanoate.
What is the SMILES notation for 2-hydroxyhexyl icosanoate?
The canonical SMILES for 2-hydroxyhexyl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CCCC.
What is the InChIKey of 2-hydroxyhexyl icosanoate?
The InChIKey is GXSZNUBKZBNMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(28)29-24-25(27)22-6-4-2/h25,27H,3-24H2,1-2H3.
What are the key properties of 2-hydroxyhexyl icosanoate?
2-hydroxyhexyl icosanoate 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 2-hydroxyhexyl icosanoate is sourced from PubChem (CID 178043502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).