octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate

C22H37F7O2 — CID 537298

IUPACoctadecyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H37F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-19(30)20(23,24)21(25,26)22(27,28)29/h2-18H2,1H3
InChIKeyABJHYFXBHBSPMK-UHFFFAOYSA-N
MW466.52 g/mol
LogP8.62
Rot. Bonds19

About octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate

octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 537298) has the molecular formula C22H37F7O2 and a molecular weight of 466.52 g/mol. Its IUPAC name is octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Nameoctadecyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID537298
Molecular FormulaC22H37F7O2
Molecular Weight466.52 g/mol
Exact Mass466.27
IUPAC Nameoctadecyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H37F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-19(30)20(23,24)21(25,26)22(27,28)29/h2-18H2,1H3
InChIKeyABJHYFXBHBSPMK-UHFFFAOYSA-N
XLogP8.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate 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

Dodecyl butyrate
CID 245572
Arachidyl Propionate
CID 94615
Myristyl propionate
CID 22589
Hexadecyl propionate
CID 80355
1H,1H,2H,2H-Perfluorooctyl isobutanoate
CID 2776312
Hexyl heptafluorobutanoate
CID 526452
Butyl perfluorooctanoate
CID 2778841
Ethyl 3-(perfluorohexyl)propanoate
CID 11761588
Heptadecafluorononanoic acid, butyl ester
CID 14473827
Eicosyl trifluoroacetate
CID 14574254
Tricosyl pentafluoropropionate
CID 91692903
Tetracosyl heptafluorobutyrate
CID 91692905

Frequently Asked Questions

What is the IUPAC name of octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 537298) is octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is ABJHYFXBHBSPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-19(30)20(23,24)21(25,26)22(27,28)29/h2-18H2,1H3.
What are the key properties of octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate?
octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 466.52 g/mol, XLogP of 8.62, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 537298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).