hexadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate

C23H38F7NO3 — CID 91737670

IUPAChexadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H38F7NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-34-19(32)18-31(2)20(33)21(24,25)22(26,27)23(28,29)30/h3-18H2,1-2H3
InChIKeyVMUMAKKMBOLVPN-UHFFFAOYSA-N
MW509.55 g/mol
LogP7.30
Rot. Bonds19

About hexadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate

hexadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate (PubChem CID 91737670) has the molecular formula C23H38F7NO3 and a molecular weight of 509.55 g/mol. Its IUPAC name is hexadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate.

Molecular Properties

Compound Namehexadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
PubChem CID91737670
Molecular FormulaC23H38F7NO3
Molecular Weight509.55 g/mol
Exact Mass509.27
IUPAC Namehexadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H38F7NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-34-19(32)18-31(2)20(33)21(24,25)22(26,27)23(28,29)30/h3-18H2,1-2H3
InChIKeyVMUMAKKMBOLVPN-UHFFFAOYSA-N
XLogP7.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 57.30
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 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The IUPAC name of hexadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate (CID 91737670) is hexadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate.
What is the SMILES notation for hexadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The canonical SMILES for hexadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate is CCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of hexadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The InChIKey is VMUMAKKMBOLVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38F7NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-34-19(32)18-31(2)20(33)21(24,25)22(26,27)23(28,29)30/h3-18H2,1-2H3.
What are the key properties of hexadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
hexadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate has a molecular weight of 509.55 g/mol, XLogP of 7.30, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate is sourced from PubChem (CID 91737670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).