2-hydroxypentyl hexadecanoate

C21H42O3 — CID 178043487

IUPAC2-hydroxypentyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(O)CCC
InChIInChI=1S/C21H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)24-19-20(22)17-4-2/h20,22H,3-19H2,1-2H3
InChIKeyXFABGSATPUXREM-UHFFFAOYSA-N
MW342.56 g/mol
LogP6.17
Rot. Bonds18

About 2-hydroxypentyl hexadecanoate

2-hydroxypentyl hexadecanoate (PubChem CID 178043487) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 2-hydroxypentyl hexadecanoate.

Molecular Properties

Compound Name2-hydroxypentyl hexadecanoate
PubChem CID178043487
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name2-hydroxypentyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(O)CCC
InChIInChI=1S/C21H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)24-19-20(22)17-4-2/h20,22H,3-19H2,1-2H3
InChIKeyXFABGSATPUXREM-UHFFFAOYSA-N
XLogP6.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 56.17
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-hydroxypentyl heptanoate
CID 19808030
2-hydroxyhexyl icosanoate
CID 178043502
2-hydroxynonyl octanoate
CID 141214570
2-hydroxydodecyl hexadecanoate
CID 150178646
[(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate
CID 99712599
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] henicosanoate
CID 131800392
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypentyl hexadecanoate?
The IUPAC name of 2-hydroxypentyl hexadecanoate (CID 178043487) is 2-hydroxypentyl hexadecanoate.
What is the SMILES notation for 2-hydroxypentyl hexadecanoate?
The canonical SMILES for 2-hydroxypentyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(O)CCC.
What is the InChIKey of 2-hydroxypentyl hexadecanoate?
The InChIKey is XFABGSATPUXREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)24-19-20(22)17-4-2/h20,22H,3-19H2,1-2H3.
What are the key properties of 2-hydroxypentyl hexadecanoate?
2-hydroxypentyl hexadecanoate has a molecular weight of 342.56 g/mol, XLogP of 6.17, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypentyl hexadecanoate is sourced from PubChem (CID 178043487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).