2,3-dihydroxypropyl 16-octadecyltetratriacontanoate

C55H110O4 — CID 122583425

IUPAC2,3-dihydroxypropyl 16-octadecyltetratriacontanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C55H110O4/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-35-39-43-47-53(48-44-40-36-32-28-24-22-20-18-16-14-12-10-8-6-4-2)49-45-41-37-33-29-25-26-30-34-38-42-46-50-55(58)59-52-54(57)51-56/h53-54,56-57H,3-52H2,1-2H3
InChIKeyMDSTWGXILAYDKO-UHFFFAOYSA-N
MW835.48 g/mol
LogP18.26
Rot. Bonds52

About 2,3-dihydroxypropyl 16-octadecyltetratriacontanoate

2,3-dihydroxypropyl 16-octadecyltetratriacontanoate (PubChem CID 122583425) has the molecular formula C55H110O4 and a molecular weight of 835.48 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 16-octadecyltetratriacontanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 16-octadecyltetratriacontanoate
PubChem CID122583425
Molecular FormulaC55H110O4
Molecular Weight835.48 g/mol
Exact Mass834.84
IUPAC Name2,3-dihydroxypropyl 16-octadecyltetratriacontanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C55H110O4/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-35-39-43-47-53(48-44-40-36-32-28-24-22-20-18-16-14-12-10-8-6-4-2)49-45-41-37-33-29-25-26-30-34-38-42-46-50-55(58)59-52-54(57)51-56/h53-54,56-57H,3-52H2,1-2H3
InChIKeyMDSTWGXILAYDKO-UHFFFAOYSA-N
XLogP18.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds52
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.48
LogP ≤ 518.26
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 octadecanoate;polane
CID 173093514
2,3-dihydroxypropyl 11-hexyl-13-oxooctadecanoate
CID 18920771
2,3-dihydroxypropyl octanoate;ethane-1,2-diol
CID 175177364
2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol
CID 87139616
2,3-dihydroxypropyl 6-propan-2-ylhexadecanoate
CID 118542720

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 16-octadecyltetratriacontanoate?
The IUPAC name of 2,3-dihydroxypropyl 16-octadecyltetratriacontanoate (CID 122583425) is 2,3-dihydroxypropyl 16-octadecyltetratriacontanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 16-octadecyltetratriacontanoate?
The canonical SMILES for 2,3-dihydroxypropyl 16-octadecyltetratriacontanoate is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 16-octadecyltetratriacontanoate?
The InChIKey is MDSTWGXILAYDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H110O4/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-35-39-43-47-53(48-44-40-36-32-28-24-22-20-18-16-14-12-10-8-6-4-2)49-45-41-37-33-29-25-26-30-34-38-42-46-50-55(58)59-52-54(57)51-56/h53-54,56-57H,3-52H2,1-2H3.
What are the key properties of 2,3-dihydroxypropyl 16-octadecyltetratriacontanoate?
2,3-dihydroxypropyl 16-octadecyltetratriacontanoate has a molecular weight of 835.48 g/mol, XLogP of 18.26, 52 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 16-octadecyltetratriacontanoate is sourced from PubChem (CID 122583425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).