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

C24H40F7NO3 — CID 91739910

IUPACheptadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H40F7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-35-20(33)17-18-32-21(34)22(25,26)23(27,28)24(29,30)31/h2-19H2,1H3,(H,32,34)
InChIKeyOTCKMLPNRZEBQK-UHFFFAOYSA-N
MW523.57 g/mol
LogP7.74
Rot. Bonds21

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

heptadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (PubChem CID 91739910) has the molecular formula C24H40F7NO3 and a molecular weight of 523.57 g/mol. Its IUPAC name is heptadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.

Molecular Properties

Compound Nameheptadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
PubChem CID91739910
Molecular FormulaC24H40F7NO3
Molecular Weight523.57 g/mol
Exact Mass523.29
IUPAC Nameheptadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H40F7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-35-20(33)17-18-32-21(34)22(25,26)23(27,28)24(29,30)31/h2-19H2,1H3,(H,32,34)
InChIKeyOTCKMLPNRZEBQK-UHFFFAOYSA-N
XLogP7.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
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 heptadecyl 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

Related Compounds

beta-Alanine, N-capryloyl-, octyl ester
CID 18625131
beta-Alanine, n-pentafluoropropionyl-, hexyl ester
CID 91735319
beta-Alanine, n-pentafluoropropionyl-, heptyl ester
CID 91735320
beta-Alanine, n-pentafluoropropionyl-, nonyl ester
CID 91735325
beta-Alanine, n-pentafluoropropionyl-, decyl ester
CID 91735326
beta-Alanine, n-pentafluoropropionyl-, undecyl ester
CID 91735327
beta-Alanine, n-pentafluoropropionyl-, dodecyl ester
CID 91735328
beta-Alanine, n-pentafluoropropionyl-, tetradecyl ester
CID 91735379
beta-Alanine, n-pentafluoropropionyl-, pentadecyl ester
CID 91735380
beta-Alanine, n-pentafluoropropionyl-, hexadecyl ester
CID 91735381
beta-Alanine, n-pentafluoropropionyl-, heptadecyl ester
CID 91735382
beta-Alanine, n-pentafluoropropionyl-, octadecyl ester
CID 91735383

Frequently Asked Questions

What is the IUPAC name of heptadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The IUPAC name of heptadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (CID 91739910) is heptadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.
What is the SMILES notation for heptadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The canonical SMILES for heptadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is CCCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of heptadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The InChIKey is OTCKMLPNRZEBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40F7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-35-20(33)17-18-32-21(34)22(25,26)23(27,28)24(29,30)31/h2-19H2,1H3,(H,32,34).
What are the key properties of heptadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
heptadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate has a molecular weight of 523.57 g/mol, XLogP of 7.74, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is sourced from PubChem (CID 91739910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).