3-(2,3-dihydroxypropoxy)propane-1,2-diol;octan-3-yl hexadecanoate

C30H62O7 — CID 174492103

IUPAC3-(2,3-dihydroxypropoxy)propane-1,2-diol;octan-3-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CC)CCCCC.OCC(O)COCC(O)CO
InChIInChI=1S/C24H48O2.C6H14O5/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-22-24(25)26-23(6-3)21-19-8-5-2;7-1-5(9)3-11-4-6(10)2-8/h23H,4-22H2,1-3H3;5-10H,1-4H2
InChIKeyIQSWCRBJSQXLRP-UHFFFAOYSA-N
MW534.82 g/mol
LogP6.08
Rot. Bonds26

About 3-(2,3-dihydroxypropoxy)propane-1,2-diol;octan-3-yl hexadecanoate

3-(2,3-dihydroxypropoxy)propane-1,2-diol;octan-3-yl hexadecanoate (PubChem CID 174492103) has the molecular formula C30H62O7 and a molecular weight of 534.82 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropoxy)propane-1,2-diol;octan-3-yl hexadecanoate.

Molecular Properties

Compound Name3-(2,3-dihydroxypropoxy)propane-1,2-diol;octan-3-yl hexadecanoate
PubChem CID174492103
Molecular FormulaC30H62O7
Molecular Weight534.82 g/mol
Exact Mass534.45
IUPAC Name3-(2,3-dihydroxypropoxy)propane-1,2-diol;octan-3-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CC)CCCCC.OCC(O)COCC(O)CO
InChIInChI=1S/C24H48O2.C6H14O5/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-22-24(25)26-23(6-3)21-19-8-5-2;7-1-5(9)3-11-4-6(10)2-8/h23H,4-22H2,1-3H3;5-10H,1-4H2
InChIKeyIQSWCRBJSQXLRP-UHFFFAOYSA-N
XLogP6.08
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.82
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

octan-3-yl octanoate
CID 22035452
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
dodecan-3-yl pentadecanoate
CID 54131907
[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-octadecanoyloxypropyl] octadecanoate
CID 72547310
[1-(2,3-dihydroxypropoxy)-3-hydroxypropan-2-yl] octadec-9-enoate
CID 91034799
1-hydroxytetradecan-2-yl octanoate
CID 10546211
diheptan-3-yl nonanedioate
CID 91752130
1-(2,3-dihydroxypropoxy)heptadecan-2-yl acetate
CID 71438623
15-octadecanoyloxyheptadecanoic acid
CID 133049342
6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropoxy)propane-1,2-diol;octan-3-yl hexadecanoate?
The IUPAC name of 3-(2,3-dihydroxypropoxy)propane-1,2-diol;octan-3-yl hexadecanoate (CID 174492103) is 3-(2,3-dihydroxypropoxy)propane-1,2-diol;octan-3-yl hexadecanoate.
What is the SMILES notation for 3-(2,3-dihydroxypropoxy)propane-1,2-diol;octan-3-yl hexadecanoate?
The canonical SMILES for 3-(2,3-dihydroxypropoxy)propane-1,2-diol;octan-3-yl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(CC)CCCCC.OCC(O)COCC(O)CO.
What is the InChIKey of 3-(2,3-dihydroxypropoxy)propane-1,2-diol;octan-3-yl hexadecanoate?
The InChIKey is IQSWCRBJSQXLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2.C6H14O5/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-22-24(25)26-23(6-3)21-19-8-5-2;7-1-5(9)3-11-4-6(10)2-8/h23H,4-22H2,1-3H3;5-10H,1-4H2.
What are the key properties of 3-(2,3-dihydroxypropoxy)propane-1,2-diol;octan-3-yl hexadecanoate?
3-(2,3-dihydroxypropoxy)propane-1,2-diol;octan-3-yl hexadecanoate has a molecular weight of 534.82 g/mol, XLogP of 6.08, 26 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropoxy)propane-1,2-diol;octan-3-yl hexadecanoate is sourced from PubChem (CID 174492103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).