2-[6-cyclobutylidenehexyl-(6-cyclopropylidene-6-heptadecan-9-yloxyhexyl)amino]ethanol;9-methoxyheptadecane

C56H109NO3 — CID 171522858

IUPAC2-[6-cyclobutylidenehexyl-(6-cyclopropylidene-6-heptadecan-9-yloxyhexyl)amino]ethanol;9-methoxyheptadecane
SMILESCCCCCCCCC(CCCCCCCC)OC.CCCCCCCCC(CCCCCCCC)OC(CCCCCN(CCO)CCCCCC=C1CCC1)=C1CC1
InChIInChI=1S/C38H71NO2.C18H38O/c1-3-5-7-9-11-17-26-37(27-18-12-10-8-6-4-2)41-38(36-29-30-36)28-19-15-21-32-39(33-34-40)31-20-14-13-16-23-35-24-22-25-35;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2/h23,37,40H,3-22,24-34H2,1-2H3;18H,4-17H2,1-3H3
InChIKeyIYTATFKECSCNAY-UHFFFAOYSA-N
MW844.49 g/mol
LogP17.95
Rot. Bonds45

About 2-[6-cyclobutylidenehexyl-(6-cyclopropylidene-6-heptadecan-9-yloxyhexyl)amino]ethanol;9-methoxyheptadecane

2-[6-cyclobutylidenehexyl-(6-cyclopropylidene-6-heptadecan-9-yloxyhexyl)amino]ethanol;9-methoxyheptadecane (PubChem CID 171522858) has the molecular formula C56H109NO3 and a molecular weight of 844.49 g/mol. Its IUPAC name is 2-[6-cyclobutylidenehexyl-(6-cyclopropylidene-6-heptadecan-9-yloxyhexyl)amino]ethanol;9-methoxyheptadecane.

Molecular Properties

Compound Name2-[6-cyclobutylidenehexyl-(6-cyclopropylidene-6-heptadecan-9-yloxyhexyl)amino]ethanol;9-methoxyheptadecane
PubChem CID171522858
Molecular FormulaC56H109NO3
Molecular Weight844.49 g/mol
Exact Mass843.84
IUPAC Name2-[6-cyclobutylidenehexyl-(6-cyclopropylidene-6-heptadecan-9-yloxyhexyl)amino]ethanol;9-methoxyheptadecane
SMILESCCCCCCCCC(CCCCCCCC)OC.CCCCCCCCC(CCCCCCCC)OC(CCCCCN(CCO)CCCCCC=C1CCC1)=C1CC1
InChIInChI=1S/C38H71NO2.C18H38O/c1-3-5-7-9-11-17-26-37(27-18-12-10-8-6-4-2)41-38(36-29-30-36)28-19-15-21-32-39(33-34-40)31-20-14-13-16-23-35-24-22-25-35;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2/h23,37,40H,3-22,24-34H2,1-2H3;18H,4-17H2,1-3H3
InChIKeyIYTATFKECSCNAY-UHFFFAOYSA-N
XLogP17.95
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.49
LogP ≤ 517.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 2-[6-cyclobutylidenehexyl-(6-cyclopropylidene-6-heptadecan-9-yloxyhexyl)amino]ethanol;9-methoxyheptadecane?
The IUPAC name of 2-[6-cyclobutylidenehexyl-(6-cyclopropylidene-6-heptadecan-9-yloxyhexyl)amino]ethanol;9-methoxyheptadecane (CID 171522858) is 2-[6-cyclobutylidenehexyl-(6-cyclopropylidene-6-heptadecan-9-yloxyhexyl)amino]ethanol;9-methoxyheptadecane.
What is the SMILES notation for 2-[6-cyclobutylidenehexyl-(6-cyclopropylidene-6-heptadecan-9-yloxyhexyl)amino]ethanol;9-methoxyheptadecane?
The canonical SMILES for 2-[6-cyclobutylidenehexyl-(6-cyclopropylidene-6-heptadecan-9-yloxyhexyl)amino]ethanol;9-methoxyheptadecane is CCCCCCCCC(CCCCCCCC)OC.CCCCCCCCC(CCCCCCCC)OC(CCCCCN(CCO)CCCCCC=C1CCC1)=C1CC1.
What is the InChIKey of 2-[6-cyclobutylidenehexyl-(6-cyclopropylidene-6-heptadecan-9-yloxyhexyl)amino]ethanol;9-methoxyheptadecane?
The InChIKey is IYTATFKECSCNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H71NO2.C18H38O/c1-3-5-7-9-11-17-26-37(27-18-12-10-8-6-4-2)41-38(36-29-30-36)28-19-15-21-32-39(33-34-40)31-20-14-13-16-23-35-24-22-25-35;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2/h23,37,40H,3-22,24-34H2,1-2H3;18H,4-17H2,1-3H3.
What are the key properties of 2-[6-cyclobutylidenehexyl-(6-cyclopropylidene-6-heptadecan-9-yloxyhexyl)amino]ethanol;9-methoxyheptadecane?
2-[6-cyclobutylidenehexyl-(6-cyclopropylidene-6-heptadecan-9-yloxyhexyl)amino]ethanol;9-methoxyheptadecane has a molecular weight of 844.49 g/mol, XLogP of 17.95, 45 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyclobutylidenehexyl-(6-cyclopropylidene-6-heptadecan-9-yloxyhexyl)amino]ethanol;9-methoxyheptadecane is sourced from PubChem (CID 171522858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).