2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate

C40H80O8 — CID 24698

IUPAC2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H42O4.C19H38O4/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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h20,22-23H,2-19H2,1H3;18,20-21H,2-17H2,1H3
InChIKeyYHJSXLJRGKVFFG-UHFFFAOYSA-N
MW689.07 g/mol
LogP9.51
Rot. Bonds36

About 2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate

2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate (PubChem CID 24698) has the molecular formula C40H80O8 and a molecular weight of 689.07 g/mol. Its IUPAC name is 2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
PubChem CID24698
Molecular FormulaC40H80O8
Molecular Weight689.07 g/mol
Exact Mass688.59
IUPAC Name2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H42O4.C19H38O4/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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h20,22-23H,2-19H2,1H3;18,20-21H,2-17H2,1H3
InChIKeyYHJSXLJRGKVFFG-UHFFFAOYSA-N
XLogP9.51
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.07
LogP ≤ 59.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
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
[2-(2,3-dihydroxypropoxy)-2-oxoethyl] octadecanoate
CID 87346597

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate?
The IUPAC name of 2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate (CID 24698) is 2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate.
What is the SMILES notation for 2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate?
The canonical SMILES for 2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate?
The InChIKey is YHJSXLJRGKVFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4.C19H38O4/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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h20,22-23H,2-19H2,1H3;18,20-21H,2-17H2,1H3.
What are the key properties of 2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate?
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate has a molecular weight of 689.07 g/mol, XLogP of 9.51, 36 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate is sourced from PubChem (CID 24698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).