2-hydroxypropyl octadecanoate

C21H42O3 — CID 14878

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

About 2-hydroxypropyl octadecanoate

2-hydroxypropyl octadecanoate (PubChem CID 14878) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 2-hydroxypropyl octadecanoate.

Molecular Properties

Compound Name2-hydroxypropyl octadecanoate
PubChem CID14878
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name2-hydroxypropyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(C)O
InChIInChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h20,22H,3-19H2,1-2H3
InChIKeyFKOKUHFZNIUSLW-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

Tricaprylin
CID 10850
Isopropyl Myristate
CID 8042
Isopropyl Palmitate
CID 8907
12-Hydroxystearic acid
CID 7789
Tricaprin
CID 69310
Glyceryl 1-monooctanoate
CID 3033877
Monostearin
CID 24699
1-Decanoylglycerol
CID 92926
Glyceryl Myristate
CID 79050
Triheptanoin
CID 69286
2-Palmitoylglycerol
CID 123409
Tripalmitin
CID 11147

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl octadecanoate?
The IUPAC name of 2-hydroxypropyl octadecanoate (CID 14878) is 2-hydroxypropyl octadecanoate.
What is the SMILES notation for 2-hydroxypropyl octadecanoate?
The canonical SMILES for 2-hydroxypropyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(C)O.
What is the InChIKey of 2-hydroxypropyl octadecanoate?
The InChIKey is FKOKUHFZNIUSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h20,22H,3-19H2,1-2H3.
What are the key properties of 2-hydroxypropyl octadecanoate?
2-hydroxypropyl octadecanoate 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-hydroxypropyl octadecanoate is sourced from PubChem (CID 14878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).