18-(2,3-dihydroxypropoxy)-17-pentadec-6-enylpentatriacontane-16,20-dione

C53H102O5 — CID 91497382

IUPAC18-(2,3-dihydroxypropoxy)-17-pentadec-6-enylpentatriacontane-16,20-dione
SMILESCCCCCCCCC=CCCCCCC(C(=O)CCCCCCCCCCCCCCC)C(CC(=O)CCCCCCCCCCCCCCC)OCC(O)CO
InChIInChI=1S/C53H102O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(55)46-53(58-48-50(56)47-54)51(44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)52(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h26,29,50-51,53-54,56H,4-25,27-28,30-48H2,1-3H3
InChIKeySSEQJSKIHDQWBO-UHFFFAOYSA-N
MW819.39 g/mol
LogP16.09
Rot. Bonds49

About 18-(2,3-dihydroxypropoxy)-17-pentadec-6-enylpentatriacontane-16,20-dione

18-(2,3-dihydroxypropoxy)-17-pentadec-6-enylpentatriacontane-16,20-dione (PubChem CID 91497382) has the molecular formula C53H102O5 and a molecular weight of 819.39 g/mol. Its IUPAC name is 18-(2,3-dihydroxypropoxy)-17-pentadec-6-enylpentatriacontane-16,20-dione.

Molecular Properties

Compound Name18-(2,3-dihydroxypropoxy)-17-pentadec-6-enylpentatriacontane-16,20-dione
PubChem CID91497382
Molecular FormulaC53H102O5
Molecular Weight819.39 g/mol
Exact Mass818.77
IUPAC Name18-(2,3-dihydroxypropoxy)-17-pentadec-6-enylpentatriacontane-16,20-dione
SMILESCCCCCCCCC=CCCCCCC(C(=O)CCCCCCCCCCCCCCC)C(CC(=O)CCCCCCCCCCCCCCC)OCC(O)CO
InChIInChI=1S/C53H102O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(55)46-53(58-48-50(56)47-54)51(44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)52(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h26,29,50-51,53-54,56H,4-25,27-28,30-48H2,1-3H3
InChIKeySSEQJSKIHDQWBO-UHFFFAOYSA-N
XLogP16.09
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds49
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.39
LogP ≤ 516.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 18-(2,3-dihydroxypropoxy)-17-pentadec-6-enylpentatriacontane-16,20-dione?
The IUPAC name of 18-(2,3-dihydroxypropoxy)-17-pentadec-6-enylpentatriacontane-16,20-dione (CID 91497382) is 18-(2,3-dihydroxypropoxy)-17-pentadec-6-enylpentatriacontane-16,20-dione.
What is the SMILES notation for 18-(2,3-dihydroxypropoxy)-17-pentadec-6-enylpentatriacontane-16,20-dione?
The canonical SMILES for 18-(2,3-dihydroxypropoxy)-17-pentadec-6-enylpentatriacontane-16,20-dione is CCCCCCCCC=CCCCCCC(C(=O)CCCCCCCCCCCCCCC)C(CC(=O)CCCCCCCCCCCCCCC)OCC(O)CO.
What is the InChIKey of 18-(2,3-dihydroxypropoxy)-17-pentadec-6-enylpentatriacontane-16,20-dione?
The InChIKey is SSEQJSKIHDQWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H102O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(55)46-53(58-48-50(56)47-54)51(44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)52(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h26,29,50-51,53-54,56H,4-25,27-28,30-48H2,1-3H3.
What are the key properties of 18-(2,3-dihydroxypropoxy)-17-pentadec-6-enylpentatriacontane-16,20-dione?
18-(2,3-dihydroxypropoxy)-17-pentadec-6-enylpentatriacontane-16,20-dione has a molecular weight of 819.39 g/mol, XLogP of 16.09, 49 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(2,3-dihydroxypropoxy)-17-pentadec-6-enylpentatriacontane-16,20-dione is sourced from PubChem (CID 91497382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).