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

C32H48F15NO3 — CID 91745834

IUPACheptadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate
SMILESCCCCCCCCCCCCCCCCCOC(=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/C32H48F15NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-51-24(49)23(21-22(2)3)48(4)25(50)26(33,34)27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)47/h22-23H,5-21H2,1-4H3
InChIKeyWZLQXNNWKYYZGR-UHFFFAOYSA-N
MW779.71 g/mol
LogP11.65
Rot. Bonds26

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

heptadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate (PubChem CID 91745834) has the molecular formula C32H48F15NO3 and a molecular weight of 779.71 g/mol. Its IUPAC name is heptadecyl 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 Nameheptadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate
PubChem CID91745834
Molecular FormulaC32H48F15NO3
Molecular Weight779.71 g/mol
Exact Mass779.34
IUPAC Nameheptadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate
SMILESCCCCCCCCCCCCCCCCCOC(=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/C32H48F15NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-51-24(49)23(21-22(2)3)48(4)25(50)26(33,34)27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)47/h22-23H,5-21H2,1-4H3
InChIKeyWZLQXNNWKYYZGR-UHFFFAOYSA-N
XLogP11.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.71
LogP ≤ 511.65
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 heptadecyl 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 heptadecyl 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 heptadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate (CID 91745834) is heptadecyl 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 heptadecyl 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 heptadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate is CCCCCCCCCCCCCCCCCOC(=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 heptadecyl 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 WZLQXNNWKYYZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48F15NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-51-24(49)23(21-22(2)3)48(4)25(50)26(33,34)27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)47/h22-23H,5-21H2,1-4H3.
What are the key properties of heptadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate?
heptadecyl 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 779.71 g/mol, XLogP of 11.65, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 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 91745834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).