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

C25H42F7NO3 — CID 91740003

IUPACoctadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H42F7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36-21(34)18-19-33-22(35)23(26,27)24(28,29)25(30,31)32/h2-20H2,1H3,(H,33,35)
InChIKeyYKTFLMBVZLWKHP-UHFFFAOYSA-N
MW537.60 g/mol
LogP8.13
Rot. Bonds22

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

octadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (PubChem CID 91740003) has the molecular formula C25H42F7NO3 and a molecular weight of 537.60 g/mol. Its IUPAC name is octadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.

Molecular Properties

Compound Nameoctadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
PubChem CID91740003
Molecular FormulaC25H42F7NO3
Molecular Weight537.60 g/mol
Exact Mass537.31
IUPAC Nameoctadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H42F7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36-21(34)18-19-33-22(35)23(26,27)24(28,29)25(30,31)32/h2-20H2,1H3,(H,33,35)
InChIKeyYKTFLMBVZLWKHP-UHFFFAOYSA-N
XLogP8.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 58.13
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 octadecyl 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 octadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The IUPAC name of octadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (CID 91740003) is octadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.
What is the SMILES notation for octadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The canonical SMILES for octadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of octadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The InChIKey is YKTFLMBVZLWKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42F7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36-21(34)18-19-33-22(35)23(26,27)24(28,29)25(30,31)32/h2-20H2,1H3,(H,33,35).
What are the key properties of octadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
octadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate has a molecular weight of 537.60 g/mol, XLogP of 8.13, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is sourced from PubChem (CID 91740003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).