[2-(2,3-dihydroxypropoxy)acetyl] octadecanoate

C23H44O6 — CID 118221493

IUPAC[2-(2,3-dihydroxypropoxy)acetyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)COCC(O)CO
InChIInChI=1S/C23H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)29-23(27)20-28-19-21(25)18-24/h21,24-25H,2-20H2,1H3
InChIKeyHNFWJPNYQHBHRS-UHFFFAOYSA-N
MW416.60 g/mol
LogP4.69
Rot. Bonds21

About [2-(2,3-dihydroxypropoxy)acetyl] octadecanoate

[2-(2,3-dihydroxypropoxy)acetyl] octadecanoate (PubChem CID 118221493) has the molecular formula C23H44O6 and a molecular weight of 416.60 g/mol. Its IUPAC name is [2-(2,3-dihydroxypropoxy)acetyl] octadecanoate.

Molecular Properties

Compound Name[2-(2,3-dihydroxypropoxy)acetyl] octadecanoate
PubChem CID118221493
Molecular FormulaC23H44O6
Molecular Weight416.60 g/mol
Exact Mass416.31
IUPAC Name[2-(2,3-dihydroxypropoxy)acetyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)COCC(O)CO
InChIInChI=1S/C23H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)29-23(27)20-28-19-21(25)18-24/h21,24-25H,2-20H2,1H3
InChIKeyHNFWJPNYQHBHRS-UHFFFAOYSA-N
XLogP4.69
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-(2,3-dihydroxypropyl) 4-O-octadecanoyl 2-hydroxybutanedioate
CID 87098314
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] hexanoate
CID 169079692
4-O-(2,3-dihydroxypropyl) 1-O-octadecanoyl 2-hydroxybutanedioate
CID 174558053
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
[2-(2,3-dihydroxypropoxy)-2-oxoethyl] octadecanoate
CID 87346597

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroxypropoxy)acetyl] octadecanoate?
The IUPAC name of [2-(2,3-dihydroxypropoxy)acetyl] octadecanoate (CID 118221493) is [2-(2,3-dihydroxypropoxy)acetyl] octadecanoate.
What is the SMILES notation for [2-(2,3-dihydroxypropoxy)acetyl] octadecanoate?
The canonical SMILES for [2-(2,3-dihydroxypropoxy)acetyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(=O)COCC(O)CO.
What is the InChIKey of [2-(2,3-dihydroxypropoxy)acetyl] octadecanoate?
The InChIKey is HNFWJPNYQHBHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)29-23(27)20-28-19-21(25)18-24/h21,24-25H,2-20H2,1H3.
What are the key properties of [2-(2,3-dihydroxypropoxy)acetyl] octadecanoate?
[2-(2,3-dihydroxypropoxy)acetyl] octadecanoate has a molecular weight of 416.60 g/mol, XLogP of 4.69, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroxypropoxy)acetyl] octadecanoate is sourced from PubChem (CID 118221493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).