hexadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate

C23H38F7NO3 — CID 91739909

IUPAChexadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H38F7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-34-19(32)16-17-31-20(33)21(24,25)22(26,27)23(28,29)30/h2-18H2,1H3,(H,31,33)
InChIKeyKYDONHMBRSQUMJ-UHFFFAOYSA-N
MW509.55 g/mol
LogP7.35
Rot. Bonds20

About hexadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate

hexadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (PubChem CID 91739909) has the molecular formula C23H38F7NO3 and a molecular weight of 509.55 g/mol. Its IUPAC name is hexadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.

Molecular Properties

Compound Namehexadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
PubChem CID91739909
Molecular FormulaC23H38F7NO3
Molecular Weight509.55 g/mol
Exact Mass509.27
IUPAC Namehexadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H38F7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-34-19(32)16-17-31-20(33)21(24,25)22(26,27)23(28,29)30/h2-18H2,1H3,(H,31,33)
InChIKeyKYDONHMBRSQUMJ-UHFFFAOYSA-N
XLogP7.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 57.35
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 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The IUPAC name of hexadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (CID 91739909) is hexadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.
What is the SMILES notation for hexadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The canonical SMILES for hexadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is CCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of hexadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The InChIKey is KYDONHMBRSQUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38F7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-34-19(32)16-17-31-20(33)21(24,25)22(26,27)23(28,29)30/h2-18H2,1H3,(H,31,33).
What are the key properties of hexadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
hexadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate has a molecular weight of 509.55 g/mol, XLogP of 7.35, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is sourced from PubChem (CID 91739909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).