11-octadecylicosane-1,10,20-triol

C38H78O3 — CID 174674177

IUPAC11-octadecylicosane-1,10,20-triol
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCO)C(O)CCCCCCCCCO
InChIInChI=1S/C38H78O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-27-32-37(33-28-23-18-15-20-25-30-35-39)38(41)34-29-24-19-16-21-26-31-36-40/h37-41H,2-36H2,1H3
InChIKeyDFSJXGFZVWSKFX-UHFFFAOYSA-N
MW583.04 g/mol
LogP11.84
Rot. Bonds36

About 11-octadecylicosane-1,10,20-triol

11-octadecylicosane-1,10,20-triol (PubChem CID 174674177) has the molecular formula C38H78O3 and a molecular weight of 583.04 g/mol. Its IUPAC name is 11-octadecylicosane-1,10,20-triol.

Molecular Properties

Compound Name11-octadecylicosane-1,10,20-triol
PubChem CID174674177
Molecular FormulaC38H78O3
Molecular Weight583.04 g/mol
Exact Mass582.60
IUPAC Name11-octadecylicosane-1,10,20-triol
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCO)C(O)CCCCCCCCCO
InChIInChI=1S/C38H78O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-27-32-37(33-28-23-18-15-20-25-30-35-39)38(41)34-29-24-19-16-21-26-31-36-40/h37-41H,2-36H2,1H3
InChIKeyDFSJXGFZVWSKFX-UHFFFAOYSA-N
XLogP11.84
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.04
LogP ≤ 511.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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heptadecane-1,11-diol
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heptadecane-1,7-diol
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icosane-1,11-diol
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Frequently Asked Questions

What is the IUPAC name of 11-octadecylicosane-1,10,20-triol?
The IUPAC name of 11-octadecylicosane-1,10,20-triol (CID 174674177) is 11-octadecylicosane-1,10,20-triol.
What is the SMILES notation for 11-octadecylicosane-1,10,20-triol?
The canonical SMILES for 11-octadecylicosane-1,10,20-triol is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCO)C(O)CCCCCCCCCO.
What is the InChIKey of 11-octadecylicosane-1,10,20-triol?
The InChIKey is DFSJXGFZVWSKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-27-32-37(33-28-23-18-15-20-25-30-35-39)38(41)34-29-24-19-16-21-26-31-36-40/h37-41H,2-36H2,1H3.
What are the key properties of 11-octadecylicosane-1,10,20-triol?
11-octadecylicosane-1,10,20-triol has a molecular weight of 583.04 g/mol, XLogP of 11.84, 36 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-octadecylicosane-1,10,20-triol is sourced from PubChem (CID 174674177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).