3-hexadecyl-3-octadecylhenicos-1-yn-1-ol

C55H108O — CID 88650940

IUPAC3-hexadecyl-3-octadecylhenicos-1-yn-1-ol
SMILESCCCCCCCCCCCCCCCCCCC(C#CO)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H108O/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-55(53-54-56,50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h56H,4-52H2,1-3H3
InChIKeyRITRGHJMNLBPKX-UHFFFAOYSA-N
MW785.47 g/mol
LogP20.48
Rot. Bonds49

About 3-hexadecyl-3-octadecylhenicos-1-yn-1-ol

3-hexadecyl-3-octadecylhenicos-1-yn-1-ol (PubChem CID 88650940) has the molecular formula C55H108O and a molecular weight of 785.47 g/mol. Its IUPAC name is 3-hexadecyl-3-octadecylhenicos-1-yn-1-ol.

Molecular Properties

Compound Name3-hexadecyl-3-octadecylhenicos-1-yn-1-ol
PubChem CID88650940
Molecular FormulaC55H108O
Molecular Weight785.47 g/mol
Exact Mass784.84
IUPAC Name3-hexadecyl-3-octadecylhenicos-1-yn-1-ol
SMILESCCCCCCCCCCCCCCCCCCC(C#CO)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H108O/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-55(53-54-56,50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h56H,4-52H2,1-3H3
InChIKeyRITRGHJMNLBPKX-UHFFFAOYSA-N
XLogP20.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds49
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.47
LogP ≤ 520.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-3-octadecylhenicos-1-yn-1-ol?
The IUPAC name of 3-hexadecyl-3-octadecylhenicos-1-yn-1-ol (CID 88650940) is 3-hexadecyl-3-octadecylhenicos-1-yn-1-ol.
What is the SMILES notation for 3-hexadecyl-3-octadecylhenicos-1-yn-1-ol?
The canonical SMILES for 3-hexadecyl-3-octadecylhenicos-1-yn-1-ol is CCCCCCCCCCCCCCCCCCC(C#CO)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-hexadecyl-3-octadecylhenicos-1-yn-1-ol?
The InChIKey is RITRGHJMNLBPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H108O/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-55(53-54-56,50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h56H,4-52H2,1-3H3.
What are the key properties of 3-hexadecyl-3-octadecylhenicos-1-yn-1-ol?
3-hexadecyl-3-octadecylhenicos-1-yn-1-ol has a molecular weight of 785.47 g/mol, XLogP of 20.48, 49 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-3-octadecylhenicos-1-yn-1-ol is sourced from PubChem (CID 88650940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).