hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate

C25H44F5NO3 — CID 91736790

IUPAChexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H44F5NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34-22(32)21(19-20(2)3)31-23(33)24(26,27)25(28,29)30/h20-21H,4-19H2,1-3H3,(H,31,33)
InChIKeyNTAJODFUTMZGQI-UHFFFAOYSA-N
MW501.62 g/mol
LogP7.74
Rot. Bonds20

About hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate

hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate (PubChem CID 91736790) has the molecular formula C25H44F5NO3 and a molecular weight of 501.62 g/mol. Its IUPAC name is hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate.

Molecular Properties

Compound Namehexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
PubChem CID91736790
Molecular FormulaC25H44F5NO3
Molecular Weight501.62 g/mol
Exact Mass501.32
IUPAC Namehexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H44F5NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34-22(32)21(19-20(2)3)31-23(33)24(26,27)25(28,29)30/h20-21H,4-19H2,1-3H3,(H,31,33)
InChIKeyNTAJODFUTMZGQI-UHFFFAOYSA-N
XLogP7.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 57.74
H-Bond Donors ≤ 51
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 hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate
CID 91699014
heptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
CID 91740733
nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 91727809
heptadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
CID 91735373
octyl (2S)-2-acetamido-4-methylpentanoate
CID 176909899
decyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423225
octyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
CID 91719484
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
undecyl 3-methyl-2-[[3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate
CID 91699008
pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837436
(4S)-5-butoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoic acid
CID 71408409
heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate
CID 91731679

Frequently Asked Questions

What is the IUPAC name of hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The IUPAC name of hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate (CID 91736790) is hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate.
What is the SMILES notation for hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The canonical SMILES for hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate is CCCCCCCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The InChIKey is NTAJODFUTMZGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44F5NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34-22(32)21(19-20(2)3)31-23(33)24(26,27)25(28,29)30/h20-21H,4-19H2,1-3H3,(H,31,33).
What are the key properties of hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate has a molecular weight of 501.62 g/mol, XLogP of 7.74, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate is sourced from PubChem (CID 91736790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).