octadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate

C24H42F5NO3 — CID 91730573

IUPACoctadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H42F5NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33-21(31)20-30(2)22(32)23(25,26)24(27,28)29/h3-20H2,1-2H3
InChIKeyYJARPLQKDMUPSU-UHFFFAOYSA-N
MW487.59 g/mol
LogP7.45
Rot. Bonds20

About octadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate

octadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate (PubChem CID 91730573) has the molecular formula C24H42F5NO3 and a molecular weight of 487.59 g/mol. Its IUPAC name is octadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate.

Molecular Properties

Compound Nameoctadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
PubChem CID91730573
Molecular FormulaC24H42F5NO3
Molecular Weight487.59 g/mol
Exact Mass487.31
IUPAC Nameoctadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H42F5NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33-21(31)20-30(2)22(32)23(25,26)24(27,28)29/h3-20H2,1-2H3
InChIKeyYJARPLQKDMUPSU-UHFFFAOYSA-N
XLogP7.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 57.45
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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Related Compounds

Sarcosine, n-pentafluoropropionyl-, heptyl ester
CID 91730488
Sarcosine, n-pentafluoropropionyl-, hexyl ester
CID 91730511
Sarcosine, n-pentafluoropropionyl-, tetradecyl ester
CID 91730565
Sarcosine, n-pentafluoropropionyl-, dodecyl ester
CID 91730566
Sarcosine, n-pentafluoropropionyl-, pentadecyl ester
CID 91730567
Sarcosine, n-pentafluoropropionyl-, hexadecyl ester
CID 91730571
Sarcosine, n-pentafluoropropionyl-, heptadecyl ester
CID 91730572
Sarcosine, n-heptafluorobutyryl-, heptyl ester
CID 91737551
Sarcosine, n-heptafluorobutyryl-, pentyl ester
CID 91737639
Sarcosine, n-heptafluorobutyryl-, pentadecyl ester
CID 91737662
Sarcosine, n-heptafluorobutyryl-, heptadecyl ester
CID 91737663
Sarcosine, n-heptafluorobutyryl-, octadecyl ester
CID 91737664

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The IUPAC name of octadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate (CID 91730573) is octadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate.
What is the SMILES notation for octadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The canonical SMILES for octadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate is CCCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of octadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The InChIKey is YJARPLQKDMUPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42F5NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33-21(31)20-30(2)22(32)23(25,26)24(27,28)29/h3-20H2,1-2H3.
What are the key properties of octadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
octadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate has a molecular weight of 487.59 g/mol, XLogP of 7.45, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate is sourced from PubChem (CID 91730573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).