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

C31H46F15NO3 — CID 91745833

IUPAChexadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate
SMILESCCCCCCCCCCCCCCCCOC(=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/C31H46F15NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-50-23(48)22(20-21(2)3)47(4)24(49)25(32,33)26(34,35)27(36,37)28(38,39)29(40,41)30(42,43)31(44,45)46/h21-22H,5-20H2,1-4H3
InChIKeyWCVUSUBBTPKVCU-UHFFFAOYSA-N
MW765.68 g/mol
LogP11.26
Rot. Bonds25

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

hexadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate (PubChem CID 91745833) has the molecular formula C31H46F15NO3 and a molecular weight of 765.68 g/mol. Its IUPAC name is hexadecyl 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 Namehexadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate
PubChem CID91745833
Molecular FormulaC31H46F15NO3
Molecular Weight765.68 g/mol
Exact Mass765.32
IUPAC Namehexadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate
SMILESCCCCCCCCCCCCCCCCOC(=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/C31H46F15NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-50-23(48)22(20-21(2)3)47(4)24(49)25(32,33)26(34,35)27(36,37)28(38,39)29(40,41)30(42,43)31(44,45)46/h21-22H,5-20H2,1-4H3
InChIKeyWCVUSUBBTPKVCU-UHFFFAOYSA-N
XLogP11.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.68
LogP ≤ 511.26
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'}

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Frequently Asked Questions

What is the IUPAC name of hexadecyl 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 hexadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate (CID 91745833) is hexadecyl 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 hexadecyl 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 hexadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate is CCCCCCCCCCCCCCCCOC(=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 hexadecyl 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 WCVUSUBBTPKVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46F15NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-50-23(48)22(20-21(2)3)47(4)24(49)25(32,33)26(34,35)27(36,37)28(38,39)29(40,41)30(42,43)31(44,45)46/h21-22H,5-20H2,1-4H3.
What are the key properties of hexadecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate?
hexadecyl 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 765.68 g/mol, XLogP of 11.26, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 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 91745833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).