2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol

C23H48O6 — CID 87139616

IUPAC2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.OCCO
InChIInChI=1S/C21H42O4.C2H6O2/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;3-1-2-4/h20,22-23H,2-19H2,1H3;3-4H,1-2H2
InChIKeyDDGNGQLUEBQQGS-UHFFFAOYSA-N
MW420.63 g/mol
LogP4.12
Rot. Bonds20

About 2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol

2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol (PubChem CID 87139616) has the molecular formula C23H48O6 and a molecular weight of 420.63 g/mol. Its IUPAC name is 2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol.

Molecular Properties

Compound Name2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol
PubChem CID87139616
Molecular FormulaC23H48O6
Molecular Weight420.63 g/mol
Exact Mass420.35
IUPAC Name2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.OCCO
InChIInChI=1S/C21H42O4.C2H6O2/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;3-1-2-4/h20,22-23H,2-19H2,1H3;3-4H,1-2H2
InChIKeyDDGNGQLUEBQQGS-UHFFFAOYSA-N
XLogP4.12
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.63
LogP ≤ 54.12
H-Bond Donors ≤ 54
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 octanoate;ethane-1,2-diol
CID 175177364
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
decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid
CID 87710407
2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)
CID 159816438
[2-(2,3-dihydroxypropoxy)-2-oxoethyl] octadecanoate
CID 87346597

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol?
The IUPAC name of 2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol (CID 87139616) is 2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol.
What is the SMILES notation for 2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol?
The canonical SMILES for 2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol is CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.OCCO.
What is the InChIKey of 2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol?
The InChIKey is DDGNGQLUEBQQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4.C2H6O2/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;3-1-2-4/h20,22-23H,2-19H2,1H3;3-4H,1-2H2.
What are the key properties of 2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol?
2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol has a molecular weight of 420.63 g/mol, XLogP of 4.12, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol is sourced from PubChem (CID 87139616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).