2,3-dihydroxypropyl octadecanoate;polane

C21H44O4Po — CID 173093514

IUPAC2,3-dihydroxypropyl octadecanoate;polane
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.[PoH2]
InChIInChI=1S/C21H42O4.Po.2H/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;;;/h20,22-23H,2-19H2,1H3;;;
InChIKeyUAUQLFYRHPPMIY-UHFFFAOYSA-N
MW569.58 g/mol
LogP4.23
Rot. Bonds19

About 2,3-dihydroxypropyl octadecanoate;polane

2,3-dihydroxypropyl octadecanoate;polane (PubChem CID 173093514) has the molecular formula C21H44O4Po and a molecular weight of 569.58 g/mol. Its IUPAC name is 2,3-dihydroxypropyl octadecanoate;polane.

Molecular Properties

Compound Name2,3-dihydroxypropyl octadecanoate;polane
PubChem CID173093514
Molecular FormulaC21H44O4Po
Molecular Weight569.58 g/mol
Exact Mass569.31
IUPAC Name2,3-dihydroxypropyl octadecanoate;polane
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.[PoH2]
InChIInChI=1S/C21H42O4.Po.2H/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;;;/h20,22-23H,2-19H2,1H3;;;
InChIKeyUAUQLFYRHPPMIY-UHFFFAOYSA-N
XLogP4.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.58
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 octanoate;ethane-1,2-diol
CID 175177364
2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol
CID 87139616
2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)
CID 159816438
[2-(2,3-dihydroxypropoxy)-2-oxoethyl] octadecanoate
CID 87346597
2,3-dihydroxypropyl octadecanoate;tetradecanoic acid
CID 159840935

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl octadecanoate;polane?
The IUPAC name of 2,3-dihydroxypropyl octadecanoate;polane (CID 173093514) is 2,3-dihydroxypropyl octadecanoate;polane.
What is the SMILES notation for 2,3-dihydroxypropyl octadecanoate;polane?
The canonical SMILES for 2,3-dihydroxypropyl octadecanoate;polane is CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.[PoH2].
What is the InChIKey of 2,3-dihydroxypropyl octadecanoate;polane?
The InChIKey is UAUQLFYRHPPMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4.Po.2H/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;;;/h20,22-23H,2-19H2,1H3;;;.
What are the key properties of 2,3-dihydroxypropyl octadecanoate;polane?
2,3-dihydroxypropyl octadecanoate;polane has a molecular weight of 569.58 g/mol, XLogP of 4.23, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl octadecanoate;polane is sourced from PubChem (CID 173093514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).