2,3-dihydroxypropyl octadecanoate

C21H42O4 — CID 24699

IUPAC2,3-dihydroxypropyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3
InChIKeyVBICKXHEKHSIBG-UHFFFAOYSA-N
MW358.56 g/mol
LogP5.14
Rot. Bonds19

About 2,3-dihydroxypropyl octadecanoate

2,3-dihydroxypropyl octadecanoate (PubChem CID 24699) has the molecular formula C21H42O4 and a molecular weight of 358.56 g/mol. Its IUPAC name is 2,3-dihydroxypropyl octadecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl octadecanoate
PubChem CID24699
Molecular FormulaC21H42O4
Molecular Weight358.56 g/mol
Exact Mass358.31
IUPAC Name2,3-dihydroxypropyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3
InChIKeyVBICKXHEKHSIBG-UHFFFAOYSA-N
XLogP5.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.56
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl octadecanoate?
The IUPAC name of 2,3-dihydroxypropyl octadecanoate (CID 24699) is 2,3-dihydroxypropyl octadecanoate.
What is the SMILES notation for 2,3-dihydroxypropyl octadecanoate?
The canonical SMILES for 2,3-dihydroxypropyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl octadecanoate?
The InChIKey is VBICKXHEKHSIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3.
What are the key properties of 2,3-dihydroxypropyl octadecanoate?
2,3-dihydroxypropyl octadecanoate has a molecular weight of 358.56 g/mol, XLogP of 5.14, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl octadecanoate is sourced from PubChem (CID 24699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).