octadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate

C33H50F15NO3 — CID 91745835

IUPACoctadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(CC(C)C)N(C)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H50F15NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-52-25(50)24(22-23(2)3)49(4)26(51)27(34,35)28(36,37)29(38,39)30(40,41)31(42,43)32(44,45)33(46,47)48/h23-24H,5-22H2,1-4H3
InChIKeyPARWSPLYURMNGR-UHFFFAOYSA-N
MW793.74 g/mol
LogP12.04
Rot. Bonds27

About octadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate

octadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate (PubChem CID 91745835) has the molecular formula C33H50F15NO3 and a molecular weight of 793.74 g/mol. Its IUPAC name is octadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate.

Molecular Properties

Compound Nameoctadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate
PubChem CID91745835
Molecular FormulaC33H50F15NO3
Molecular Weight793.74 g/mol
Exact Mass793.36
IUPAC Nameoctadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(CC(C)C)N(C)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H50F15NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-52-25(50)24(22-23(2)3)49(4)26(51)27(34,35)28(36,37)29(38,39)30(40,41)31(42,43)32(44,45)33(46,47)48/h23-24H,5-22H2,1-4H3
InChIKeyPARWSPLYURMNGR-UHFFFAOYSA-N
XLogP12.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.74
LogP ≤ 512.04
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 octadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate with MolForge

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Related Compounds

l-Leucine, n-pentafluoropropionyl-, nonyl ester
CID 91736787
l-Leucine, n-pentafluoropropionyl-, undecyl ester
CID 91736788
l-Leucine, n-pentafluoropropionyl-, pentadecyl ester
CID 91736789
l-Leucine, n-pentafluoropropionyl-, hexadecyl ester
CID 91736790
l-Leucine, n-pentafluoropropionyl-, heptadecyl ester
CID 91736791
l-Leucine-, n-pentafluoropropionyl-, decyl ester
CID 91736820
l-Leucine, n-heptafluorobutyryl-, decyl ester
CID 91740734
l-Leucine, n-heptafluorobutyryl-, undecyl ester
CID 91740735
l-Leucine, n-heptafluorobutyryl-, tetradecyl ester
CID 91740736
l-Leucine, n-heptafluorobutyryl-, pentadecyl ester
CID 91740737
l-Leucine, n-heptafluorobutyryl-, octadecyl ester
CID 91740738
l-Leucine, n-heptafluorobutyryl-, octyl ester
CID 91740784

Frequently Asked Questions

What is the IUPAC name of octadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate?
The IUPAC name of octadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate (CID 91745835) is octadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate.
What is the SMILES notation for octadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate?
The canonical SMILES for octadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(CC(C)C)N(C)C(=O)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 octadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate?
The InChIKey is PARWSPLYURMNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50F15NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-52-25(50)24(22-23(2)3)49(4)26(51)27(34,35)28(36,37)29(38,39)30(40,41)31(42,43)32(44,45)33(46,47)48/h23-24H,5-22H2,1-4H3.
What are the key properties of octadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate?
octadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate has a molecular weight of 793.74 g/mol, XLogP of 12.04, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate is sourced from PubChem (CID 91745835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).