pentyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate

C39H74F3NO4 — CID 167418890

IUPACpentyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate
SMILESCCCCCCCC(CCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCCC)CCCC(F)(F)F
InChIInChI=1S/C39H74F3NO4/c1-4-7-10-14-20-28-36(27-19-11-8-5-2)47-38(45)30-22-16-13-18-24-33-43(34-26-31-39(40,41)42)32-23-17-12-15-21-29-37(44)46-35-25-9-6-3/h36H,4-35H2,1-3H3
InChIKeyJJIGNCIAHUJERY-UHFFFAOYSA-N
MW678.02 g/mol
LogP12.29
Rot. Bonds35

About pentyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate

pentyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate (PubChem CID 167418890) has the molecular formula C39H74F3NO4 and a molecular weight of 678.02 g/mol. Its IUPAC name is pentyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate.

Molecular Properties

Compound Namepentyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate
PubChem CID167418890
Molecular FormulaC39H74F3NO4
Molecular Weight678.02 g/mol
Exact Mass677.56
IUPAC Namepentyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate
SMILESCCCCCCCC(CCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCCC)CCCC(F)(F)F
InChIInChI=1S/C39H74F3NO4/c1-4-7-10-14-20-28-36(27-19-11-8-5-2)47-38(45)30-22-16-13-18-24-33-43(34-26-31-39(40,41)42)32-23-17-12-15-21-29-37(44)46-35-25-9-6-3/h36H,4-35H2,1-3H3
InChIKeyJJIGNCIAHUJERY-UHFFFAOYSA-N
XLogP12.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.02
LogP ≤ 512.29
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 pentyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate?
The IUPAC name of pentyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate (CID 167418890) is pentyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate.
What is the SMILES notation for pentyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate?
The canonical SMILES for pentyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate is CCCCCCCC(CCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCCC)CCCC(F)(F)F.
What is the InChIKey of pentyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate?
The InChIKey is JJIGNCIAHUJERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74F3NO4/c1-4-7-10-14-20-28-36(27-19-11-8-5-2)47-38(45)30-22-16-13-18-24-33-43(34-26-31-39(40,41)42)32-23-17-12-15-21-29-37(44)46-35-25-9-6-3/h36H,4-35H2,1-3H3.
What are the key properties of pentyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate?
pentyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate has a molecular weight of 678.02 g/mol, XLogP of 12.29, 35 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate is sourced from PubChem (CID 167418890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).