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

C24H40F7NO3 — CID 91737663

IUPACheptadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H40F7NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35-20(33)19-32(2)21(34)22(25,26)23(27,28)24(29,30)31/h3-19H2,1-2H3
InChIKeyIRDIAXYVOWZUQZ-UHFFFAOYSA-N
MW523.57 g/mol
LogP7.69
Rot. Bonds20

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

heptadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate (PubChem CID 91737663) has the molecular formula C24H40F7NO3 and a molecular weight of 523.57 g/mol. Its IUPAC name is heptadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate.

Molecular Properties

Compound Nameheptadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
PubChem CID91737663
Molecular FormulaC24H40F7NO3
Molecular Weight523.57 g/mol
Exact Mass523.29
IUPAC Nameheptadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H40F7NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35-20(33)19-32(2)21(34)22(25,26)23(27,28)24(29,30)31/h3-19H2,1-2H3
InChIKeyIRDIAXYVOWZUQZ-UHFFFAOYSA-N
XLogP7.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 57.69
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 heptadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The IUPAC name of heptadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate (CID 91737663) is heptadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate.
What is the SMILES notation for heptadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The canonical SMILES for heptadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate is CCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of heptadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The InChIKey is IRDIAXYVOWZUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40F7NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35-20(33)19-32(2)21(34)22(25,26)23(27,28)24(29,30)31/h3-19H2,1-2H3.
What are the key properties of heptadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
heptadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate has a molecular weight of 523.57 g/mol, XLogP of 7.69, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate is sourced from PubChem (CID 91737663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).