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

C23H44O6 — CID 87346597

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

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

[2-(2,3-dihydroxypropoxy)-2-oxoethyl] octadecanoate (PubChem CID 87346597) has the molecular formula C23H44O6 and a molecular weight of 416.60 g/mol. Its IUPAC name is [2-(2,3-dihydroxypropoxy)-2-oxoethyl] octadecanoate.

Molecular Properties

Compound Name[2-(2,3-dihydroxypropoxy)-2-oxoethyl] octadecanoate
PubChem CID87346597
Molecular FormulaC23H44O6
Molecular Weight416.60 g/mol
Exact Mass416.31
IUPAC Name[2-(2,3-dihydroxypropoxy)-2-oxoethyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(=O)OCC(O)CO
InChIInChI=1S/C23H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)29-20-23(27)28-19-21(25)18-24/h21,24-25H,2-20H2,1H3
InChIKeyJTTBECPJRLGRDI-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'}

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Related Compounds

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
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
2,3-dihydroxypropyl octanoate;ethane-1,2-diol
CID 175177364
2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol
CID 87139616
decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid
CID 87710407
2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)
CID 159816438

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroxypropoxy)-2-oxoethyl] octadecanoate?
The IUPAC name of [2-(2,3-dihydroxypropoxy)-2-oxoethyl] octadecanoate (CID 87346597) is [2-(2,3-dihydroxypropoxy)-2-oxoethyl] octadecanoate.
What is the SMILES notation for [2-(2,3-dihydroxypropoxy)-2-oxoethyl] octadecanoate?
The canonical SMILES for [2-(2,3-dihydroxypropoxy)-2-oxoethyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(=O)OCC(O)CO.
What is the InChIKey of [2-(2,3-dihydroxypropoxy)-2-oxoethyl] octadecanoate?
The InChIKey is JTTBECPJRLGRDI-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)29-20-23(27)28-19-21(25)18-24/h21,24-25H,2-20H2,1H3.
What are the key properties of [2-(2,3-dihydroxypropoxy)-2-oxoethyl] octadecanoate?
[2-(2,3-dihydroxypropoxy)-2-oxoethyl] 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)-2-oxoethyl] octadecanoate is sourced from PubChem (CID 87346597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).