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

C29H42F15NO3 — CID 91745831

IUPACtetradecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate
SMILESCCCCCCCCCCCCCCOC(=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/C29H42F15NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-48-21(46)20(18-19(2)3)45(4)22(47)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44/h19-20H,5-18H2,1-4H3
InChIKeyRWYYAXGGMBJTHU-UHFFFAOYSA-N
MW737.63 g/mol
LogP10.48
Rot. Bonds23

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

tetradecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate (PubChem CID 91745831) has the molecular formula C29H42F15NO3 and a molecular weight of 737.63 g/mol. Its IUPAC name is tetradecyl 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 Nametetradecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate
PubChem CID91745831
Molecular FormulaC29H42F15NO3
Molecular Weight737.63 g/mol
Exact Mass737.29
IUPAC Nametetradecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate
SMILESCCCCCCCCCCCCCCOC(=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/C29H42F15NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-48-21(46)20(18-19(2)3)45(4)22(47)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44/h19-20H,5-18H2,1-4H3
InChIKeyRWYYAXGGMBJTHU-UHFFFAOYSA-N
XLogP10.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.63
LogP ≤ 510.48
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 tetradecyl 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-Isoleucine, n-pentafluoropropionyl-, decyl ester
CID 91736794
l-Isoleucine, n-pentafluoropropionyl-, undecyl ester
CID 91736795
l-Isoleucine, n-pentafluoropropionyl-, pentadecyl ester
CID 91736796
l-Isoleucine, n-pentafluoropropionyl-, hexadecyl ester
CID 91736797
l-Isoleucine, n-pentafluoropropionyl-, octadecyl ester
CID 91736798
l-Leucine-, n-pentafluoropropionyl-, decyl ester
CID 91736820
l-Isoleucine, n-pentafluoropropionyl-, tetradecyl ester
CID 91736833

Frequently Asked Questions

What is the IUPAC name of tetradecyl 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 tetradecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate (CID 91745831) is tetradecyl 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 tetradecyl 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 tetradecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate is CCCCCCCCCCCCCCOC(=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 tetradecyl 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 RWYYAXGGMBJTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F15NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-48-21(46)20(18-19(2)3)45(4)22(47)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44/h19-20H,5-18H2,1-4H3.
What are the key properties of tetradecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate?
tetradecyl 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 737.63 g/mol, XLogP of 10.48, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 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 91745831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).