2-ethyl-2-(2-fluorohexyl)-11-(hexadecoxycarbonylamino)undecanoic acid

C36H70FNO4 — CID 54373766

IUPAC2-ethyl-2-(2-fluorohexyl)-11-(hexadecoxycarbonylamino)undecanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)NCCCCCCCCCC(CC)(CC(F)CCCC)C(=O)O
InChIInChI=1S/C36H70FNO4/c1-4-7-9-10-11-12-13-14-15-16-17-21-24-27-31-42-35(41)38-30-26-23-20-18-19-22-25-29-36(6-3,34(39)40)32-33(37)28-8-5-2/h33H,4-32H2,1-3H3,(H,38,41)(H,39,40)
InChIKeyUVBCPCRQGXSSNM-UHFFFAOYSA-N
MW599.96 g/mol
LogP11.71
Rot. Bonds32

About 2-ethyl-2-(2-fluorohexyl)-11-(hexadecoxycarbonylamino)undecanoic acid

2-ethyl-2-(2-fluorohexyl)-11-(hexadecoxycarbonylamino)undecanoic acid (PubChem CID 54373766) has the molecular formula C36H70FNO4 and a molecular weight of 599.96 g/mol. Its IUPAC name is 2-ethyl-2-(2-fluorohexyl)-11-(hexadecoxycarbonylamino)undecanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(2-fluorohexyl)-11-(hexadecoxycarbonylamino)undecanoic acid
PubChem CID54373766
Molecular FormulaC36H70FNO4
Molecular Weight599.96 g/mol
Exact Mass599.53
IUPAC Name2-ethyl-2-(2-fluorohexyl)-11-(hexadecoxycarbonylamino)undecanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)NCCCCCCCCCC(CC)(CC(F)CCCC)C(=O)O
InChIInChI=1S/C36H70FNO4/c1-4-7-9-10-11-12-13-14-15-16-17-21-24-27-31-42-35(41)38-30-26-23-20-18-19-22-25-29-36(6-3,34(39)40)32-33(37)28-8-5-2/h33H,4-32H2,1-3H3,(H,38,41)(H,39,40)
InChIKeyUVBCPCRQGXSSNM-UHFFFAOYSA-N
XLogP11.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.96
LogP ≤ 511.71
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-4-fluoro-2-[6-(hexadecoxycarbonylamino)hexyl]octanoic acid
CID 57089111
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-2-(2-fluorohexyl)-11-(hexadecoxycarbonylamino)undecanoic acid?
The IUPAC name of 2-ethyl-2-(2-fluorohexyl)-11-(hexadecoxycarbonylamino)undecanoic acid (CID 54373766) is 2-ethyl-2-(2-fluorohexyl)-11-(hexadecoxycarbonylamino)undecanoic acid.
What is the SMILES notation for 2-ethyl-2-(2-fluorohexyl)-11-(hexadecoxycarbonylamino)undecanoic acid?
The canonical SMILES for 2-ethyl-2-(2-fluorohexyl)-11-(hexadecoxycarbonylamino)undecanoic acid is CCCCCCCCCCCCCCCCOC(=O)NCCCCCCCCCC(CC)(CC(F)CCCC)C(=O)O.
What is the InChIKey of 2-ethyl-2-(2-fluorohexyl)-11-(hexadecoxycarbonylamino)undecanoic acid?
The InChIKey is UVBCPCRQGXSSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70FNO4/c1-4-7-9-10-11-12-13-14-15-16-17-21-24-27-31-42-35(41)38-30-26-23-20-18-19-22-25-29-36(6-3,34(39)40)32-33(37)28-8-5-2/h33H,4-32H2,1-3H3,(H,38,41)(H,39,40).
What are the key properties of 2-ethyl-2-(2-fluorohexyl)-11-(hexadecoxycarbonylamino)undecanoic acid?
2-ethyl-2-(2-fluorohexyl)-11-(hexadecoxycarbonylamino)undecanoic acid has a molecular weight of 599.96 g/mol, XLogP of 11.71, 32 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(2-fluorohexyl)-11-(hexadecoxycarbonylamino)undecanoic acid is sourced from PubChem (CID 54373766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).