2-[8-heptadecan-9-yloxynon-8-enyl(tetradecyl)amino]ethanol

C42H85NO2 — CID 166922903

IUPAC2-[8-heptadecan-9-yloxynon-8-enyl(tetradecyl)amino]ethanol
SMILESC=C(CCCCCCCN(CCO)CCCCCCCCCCCCCC)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C42H85NO2/c1-5-8-11-14-17-18-19-20-21-22-27-32-37-43(39-40-44)38-33-28-23-24-29-34-41(4)45-42(35-30-25-15-12-9-6-2)36-31-26-16-13-10-7-3/h42,44H,4-40H2,1-3H3
InChIKeyZCIQGXHWVAZXCK-UHFFFAOYSA-N
MW636.15 g/mol
LogP13.72
Rot. Bonds39

About 2-[8-heptadecan-9-yloxynon-8-enyl(tetradecyl)amino]ethanol

2-[8-heptadecan-9-yloxynon-8-enyl(tetradecyl)amino]ethanol (PubChem CID 166922903) has the molecular formula C42H85NO2 and a molecular weight of 636.15 g/mol. Its IUPAC name is 2-[8-heptadecan-9-yloxynon-8-enyl(tetradecyl)amino]ethanol.

Molecular Properties

Compound Name2-[8-heptadecan-9-yloxynon-8-enyl(tetradecyl)amino]ethanol
PubChem CID166922903
Molecular FormulaC42H85NO2
Molecular Weight636.15 g/mol
Exact Mass635.66
IUPAC Name2-[8-heptadecan-9-yloxynon-8-enyl(tetradecyl)amino]ethanol
SMILESC=C(CCCCCCCN(CCO)CCCCCCCCCCCCCC)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C42H85NO2/c1-5-8-11-14-17-18-19-20-21-22-27-32-37-43(39-40-44)38-33-28-23-24-29-34-41(4)45-42(35-30-25-15-12-9-6-2)36-31-26-16-13-10-7-3/h42,44H,4-40H2,1-3H3
InChIKeyZCIQGXHWVAZXCK-UHFFFAOYSA-N
XLogP13.72
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.15
LogP ≤ 513.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-heptadecan-9-yloxynon-8-enyl(tetradecyl)amino]ethanol?
The IUPAC name of 2-[8-heptadecan-9-yloxynon-8-enyl(tetradecyl)amino]ethanol (CID 166922903) is 2-[8-heptadecan-9-yloxynon-8-enyl(tetradecyl)amino]ethanol.
What is the SMILES notation for 2-[8-heptadecan-9-yloxynon-8-enyl(tetradecyl)amino]ethanol?
The canonical SMILES for 2-[8-heptadecan-9-yloxynon-8-enyl(tetradecyl)amino]ethanol is C=C(CCCCCCCN(CCO)CCCCCCCCCCCCCC)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 2-[8-heptadecan-9-yloxynon-8-enyl(tetradecyl)amino]ethanol?
The InChIKey is ZCIQGXHWVAZXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H85NO2/c1-5-8-11-14-17-18-19-20-21-22-27-32-37-43(39-40-44)38-33-28-23-24-29-34-41(4)45-42(35-30-25-15-12-9-6-2)36-31-26-16-13-10-7-3/h42,44H,4-40H2,1-3H3.
What are the key properties of 2-[8-heptadecan-9-yloxynon-8-enyl(tetradecyl)amino]ethanol?
2-[8-heptadecan-9-yloxynon-8-enyl(tetradecyl)amino]ethanol has a molecular weight of 636.15 g/mol, XLogP of 13.72, 39 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-heptadecan-9-yloxynon-8-enyl(tetradecyl)amino]ethanol is sourced from PubChem (CID 166922903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).