5,5,6,6,6-pentafluorohexyl butanoate

C10H15F5O2 — CID 175496428

IUPAC5,5,6,6,6-pentafluorohexyl butanoate
SMILESCCCC(=O)OCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H15F5O2/c1-2-5-8(16)17-7-4-3-6-9(11,12)10(13,14)15/h2-7H2,1H3
InChIKeyIHIJXCOXHHDQQC-UHFFFAOYSA-N
MW262.22 g/mol
LogP3.70
Rot. Bonds7

About 5,5,6,6,6-pentafluorohexyl butanoate

5,5,6,6,6-pentafluorohexyl butanoate (PubChem CID 175496428) has the molecular formula C10H15F5O2 and a molecular weight of 262.22 g/mol. Its IUPAC name is 5,5,6,6,6-pentafluorohexyl butanoate.

Molecular Properties

Compound Name5,5,6,6,6-pentafluorohexyl butanoate
PubChem CID175496428
Molecular FormulaC10H15F5O2
Molecular Weight262.22 g/mol
Exact Mass262.10
IUPAC Name5,5,6,6,6-pentafluorohexyl butanoate
SMILESCCCC(=O)OCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H15F5O2/c1-2-5-8(16)17-7-4-3-6-9(11,12)10(13,14)15/h2-7H2,1H3
InChIKeyIHIJXCOXHHDQQC-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 53.70
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 5,5,6,6,6-pentafluorohexyl butanoate 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

pentyl butanoate
CID 10890
pentadecyl butanoate
CID 560582
CID 161369205
CID 161369205
butane;dodecyl butanoate
CID 91569021
9-cyclopropylnonyl butanoate
CID 21445863
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate
CID 91740883
6-aminohexyl butanoate
CID 15683407
5-butanoyloxypentanoic acid
CID 54166172
4-butanoyloxybutyl heptanoate
CID 176849500
pentyl 4-amino-4-methylpentanoate
CID 62048190
5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate
CID 91709502
methyl 11,11,12,12,12-pentafluorododecanoate
CID 11324149

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,6-pentafluorohexyl butanoate?
The IUPAC name of 5,5,6,6,6-pentafluorohexyl butanoate (CID 175496428) is 5,5,6,6,6-pentafluorohexyl butanoate.
What is the SMILES notation for 5,5,6,6,6-pentafluorohexyl butanoate?
The canonical SMILES for 5,5,6,6,6-pentafluorohexyl butanoate is CCCC(=O)OCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 5,5,6,6,6-pentafluorohexyl butanoate?
The InChIKey is IHIJXCOXHHDQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F5O2/c1-2-5-8(16)17-7-4-3-6-9(11,12)10(13,14)15/h2-7H2,1H3.
What are the key properties of 5,5,6,6,6-pentafluorohexyl butanoate?
5,5,6,6,6-pentafluorohexyl butanoate has a molecular weight of 262.22 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,6-pentafluorohexyl butanoate is sourced from PubChem (CID 175496428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).