3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate

C35H48F21NO3 — CID 101458787

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C35H48F21NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-57(2)24(58)19-20-25(59)60-23-21-26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)32(48,49)33(50,51)34(52,53)35(54,55)56/h3-23H2,1-2H3
InChIKeyKLAZDQWPSWVYDI-UHFFFAOYSA-N
MW929.73 g/mol
LogP13.70
Rot. Bonds31

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate (PubChem CID 101458787) has the molecular formula C35H48F21NO3 and a molecular weight of 929.73 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate
PubChem CID101458787
Molecular FormulaC35H48F21NO3
Molecular Weight929.73 g/mol
Exact Mass929.33
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C35H48F21NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-57(2)24(58)19-20-25(59)60-23-21-26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)32(48,49)33(50,51)34(52,53)35(54,55)56/h3-23H2,1-2H3
InChIKeyKLAZDQWPSWVYDI-UHFFFAOYSA-N
XLogP13.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.73
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate (CID 101458787) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate is CCCCCCCCCCCCCCCCCCN(C)C(=O)CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate?
The InChIKey is KLAZDQWPSWVYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48F21NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-57(2)24(58)19-20-25(59)60-23-21-26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)32(48,49)33(50,51)34(52,53)35(54,55)56/h3-23H2,1-2H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate has a molecular weight of 929.73 g/mol, XLogP of 13.70, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate is sourced from PubChem (CID 101458787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).