octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate

C45H86F3NO4 — CID 167389163

IUPACoctyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate
SMILESCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCC(F)(F)F
InChIInChI=1S/C45H86F3NO4/c1-4-7-10-13-18-25-33-42(34-26-19-14-11-8-5-2)53-44(51)36-28-21-17-23-30-39-49(40-32-37-45(46,47)48)38-29-22-16-20-27-35-43(50)52-41-31-24-15-12-9-6-3/h42H,4-41H2,1-3H3
InChIKeyDJMHXPGSQONZFE-UHFFFAOYSA-N
MW762.18 g/mol
LogP14.63
Rot. Bonds41

About octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate

octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate (PubChem CID 167389163) has the molecular formula C45H86F3NO4 and a molecular weight of 762.18 g/mol. Its IUPAC name is octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate.

Molecular Properties

Compound Nameoctyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate
PubChem CID167389163
Molecular FormulaC45H86F3NO4
Molecular Weight762.18 g/mol
Exact Mass761.65
IUPAC Nameoctyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate
SMILESCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCC(F)(F)F
InChIInChI=1S/C45H86F3NO4/c1-4-7-10-13-18-25-33-42(34-26-19-14-11-8-5-2)53-44(51)36-28-21-17-23-30-39-49(40-32-37-45(46,47)48)38-29-22-16-20-27-35-43(50)52-41-31-24-15-12-9-6-3/h42H,4-41H2,1-3H3
InChIKeyDJMHXPGSQONZFE-UHFFFAOYSA-N
XLogP14.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.18
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate?
The IUPAC name of octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate (CID 167389163) is octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate.
What is the SMILES notation for octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate?
The canonical SMILES for octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate is CCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCC(F)(F)F.
What is the InChIKey of octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate?
The InChIKey is DJMHXPGSQONZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H86F3NO4/c1-4-7-10-13-18-25-33-42(34-26-19-14-11-8-5-2)53-44(51)36-28-21-17-23-30-39-49(40-32-37-45(46,47)48)38-29-22-16-20-27-35-43(50)52-41-31-24-15-12-9-6-3/h42H,4-41H2,1-3H3.
What are the key properties of octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate?
octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate has a molecular weight of 762.18 g/mol, XLogP of 14.63, 41 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate is sourced from PubChem (CID 167389163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).