2-ethyl-4-fluoro-2-[6-(hexadecoxycarbonylamino)hexyl]octanoic acid

C33H64FNO4 — CID 57089111

IUPAC2-ethyl-4-fluoro-2-[6-(hexadecoxycarbonylamino)hexyl]octanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)NCCCCCCC(CC)(CC(F)CCCC)C(=O)O
InChIInChI=1S/C33H64FNO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-21-24-28-39-32(38)35-27-23-20-19-22-26-33(6-3,31(36)37)29-30(34)25-8-5-2/h30H,4-29H2,1-3H3,(H,35,38)(H,36,37)
InChIKeyUXIGOKCOAGWXNB-UHFFFAOYSA-N
MW557.88 g/mol
LogP10.54
Rot. Bonds29

About 2-ethyl-4-fluoro-2-[6-(hexadecoxycarbonylamino)hexyl]octanoic acid

2-ethyl-4-fluoro-2-[6-(hexadecoxycarbonylamino)hexyl]octanoic acid (PubChem CID 57089111) has the molecular formula C33H64FNO4 and a molecular weight of 557.88 g/mol. Its IUPAC name is 2-ethyl-4-fluoro-2-[6-(hexadecoxycarbonylamino)hexyl]octanoic acid.

Molecular Properties

Compound Name2-ethyl-4-fluoro-2-[6-(hexadecoxycarbonylamino)hexyl]octanoic acid
PubChem CID57089111
Molecular FormulaC33H64FNO4
Molecular Weight557.88 g/mol
Exact Mass557.48
IUPAC Name2-ethyl-4-fluoro-2-[6-(hexadecoxycarbonylamino)hexyl]octanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)NCCCCCCC(CC)(CC(F)CCCC)C(=O)O
InChIInChI=1S/C33H64FNO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-21-24-28-39-32(38)35-27-23-20-19-22-26-33(6-3,31(36)37)29-30(34)25-8-5-2/h30H,4-29H2,1-3H3,(H,35,38)(H,36,37)
InChIKeyUXIGOKCOAGWXNB-UHFFFAOYSA-N
XLogP10.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.88
LogP ≤ 510.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(2-fluorohexyl)-11-(hexadecoxycarbonylamino)undecanoic acid
CID 54373766
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
azane;octyl N-octylcarbamate
CID 175531380
2,2-diethylnonadecanoic acid
CID 139750929
2,2-diethyltridecanoic acid
CID 138578067
[5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate
CID 58283700
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
octadecyl N-propylcarbamate
CID 175015942
2-fluoroethyl N-hexylcarbamate
CID 87287131

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-fluoro-2-[6-(hexadecoxycarbonylamino)hexyl]octanoic acid?
The IUPAC name of 2-ethyl-4-fluoro-2-[6-(hexadecoxycarbonylamino)hexyl]octanoic acid (CID 57089111) is 2-ethyl-4-fluoro-2-[6-(hexadecoxycarbonylamino)hexyl]octanoic acid.
What is the SMILES notation for 2-ethyl-4-fluoro-2-[6-(hexadecoxycarbonylamino)hexyl]octanoic acid?
The canonical SMILES for 2-ethyl-4-fluoro-2-[6-(hexadecoxycarbonylamino)hexyl]octanoic acid is CCCCCCCCCCCCCCCCOC(=O)NCCCCCCC(CC)(CC(F)CCCC)C(=O)O.
What is the InChIKey of 2-ethyl-4-fluoro-2-[6-(hexadecoxycarbonylamino)hexyl]octanoic acid?
The InChIKey is UXIGOKCOAGWXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64FNO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-21-24-28-39-32(38)35-27-23-20-19-22-26-33(6-3,31(36)37)29-30(34)25-8-5-2/h30H,4-29H2,1-3H3,(H,35,38)(H,36,37).
What are the key properties of 2-ethyl-4-fluoro-2-[6-(hexadecoxycarbonylamino)hexyl]octanoic acid?
2-ethyl-4-fluoro-2-[6-(hexadecoxycarbonylamino)hexyl]octanoic acid has a molecular weight of 557.88 g/mol, XLogP of 10.54, 29 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-fluoro-2-[6-(hexadecoxycarbonylamino)hexyl]octanoic acid is sourced from PubChem (CID 57089111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).