2,3-dihydroxypropyl octadecanoate;3-(2,4-dimethylphenoxy)propane-1,2-diol

C32H58O7 — CID 91390721

IUPAC2,3-dihydroxypropyl octadecanoate;3-(2,4-dimethylphenoxy)propane-1,2-diol
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.Cc1ccc(OCC(O)CO)c(C)c1
InChIInChI=1S/C21H42O4.C11H16O3/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;1-8-3-4-11(9(2)5-8)14-7-10(13)6-12/h20,22-23H,2-19H2,1H3;3-5,10,12-13H,6-7H2,1-2H3
InChIKeyFIIQZEYKVUDISN-UHFFFAOYSA-N
MW554.81 g/mol
LogP6.18
Rot. Bonds23

About 2,3-dihydroxypropyl octadecanoate;3-(2,4-dimethylphenoxy)propane-1,2-diol

2,3-dihydroxypropyl octadecanoate;3-(2,4-dimethylphenoxy)propane-1,2-diol (PubChem CID 91390721) has the molecular formula C32H58O7 and a molecular weight of 554.81 g/mol. Its IUPAC name is 2,3-dihydroxypropyl octadecanoate;3-(2,4-dimethylphenoxy)propane-1,2-diol.

Molecular Properties

Compound Name2,3-dihydroxypropyl octadecanoate;3-(2,4-dimethylphenoxy)propane-1,2-diol
PubChem CID91390721
Molecular FormulaC32H58O7
Molecular Weight554.81 g/mol
Exact Mass554.42
IUPAC Name2,3-dihydroxypropyl octadecanoate;3-(2,4-dimethylphenoxy)propane-1,2-diol
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.Cc1ccc(OCC(O)CO)c(C)c1
InChIInChI=1S/C21H42O4.C11H16O3/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;1-8-3-4-11(9(2)5-8)14-7-10(13)6-12/h20,22-23H,2-19H2,1H3;3-5,10,12-13H,6-7H2,1-2H3
InChIKeyFIIQZEYKVUDISN-UHFFFAOYSA-N
XLogP6.18
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.81
LogP ≤ 56.18
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

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 2,3-dihydroxypropyl octadecanoate;3-(2,4-dimethylphenoxy)propane-1,2-diol?
The IUPAC name of 2,3-dihydroxypropyl octadecanoate;3-(2,4-dimethylphenoxy)propane-1,2-diol (CID 91390721) is 2,3-dihydroxypropyl octadecanoate;3-(2,4-dimethylphenoxy)propane-1,2-diol.
What is the SMILES notation for 2,3-dihydroxypropyl octadecanoate;3-(2,4-dimethylphenoxy)propane-1,2-diol?
The canonical SMILES for 2,3-dihydroxypropyl octadecanoate;3-(2,4-dimethylphenoxy)propane-1,2-diol is CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.Cc1ccc(OCC(O)CO)c(C)c1.
What is the InChIKey of 2,3-dihydroxypropyl octadecanoate;3-(2,4-dimethylphenoxy)propane-1,2-diol?
The InChIKey is FIIQZEYKVUDISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4.C11H16O3/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;1-8-3-4-11(9(2)5-8)14-7-10(13)6-12/h20,22-23H,2-19H2,1H3;3-5,10,12-13H,6-7H2,1-2H3.
What are the key properties of 2,3-dihydroxypropyl octadecanoate;3-(2,4-dimethylphenoxy)propane-1,2-diol?
2,3-dihydroxypropyl octadecanoate;3-(2,4-dimethylphenoxy)propane-1,2-diol has a molecular weight of 554.81 g/mol, XLogP of 6.18, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl octadecanoate;3-(2,4-dimethylphenoxy)propane-1,2-diol is sourced from PubChem (CID 91390721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).