6,6,7,7,8,8-hexafluorooctyl 2-methylbutanoate

C13H20F6O2 — CID 20727697

IUPAC6,6,7,7,8,8-hexafluorooctyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCC(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H20F6O2/c1-3-9(2)10(20)21-8-6-4-5-7-12(16,17)13(18,19)11(14)15/h9,11H,3-8H2,1-2H3
InChIKeyWLIKROPHBDWECM-UHFFFAOYSA-N
MW322.29 g/mol
LogP4.67
Rot. Bonds10

About 6,6,7,7,8,8-hexafluorooctyl 2-methylbutanoate

6,6,7,7,8,8-hexafluorooctyl 2-methylbutanoate (PubChem CID 20727697) has the molecular formula C13H20F6O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 6,6,7,7,8,8-hexafluorooctyl 2-methylbutanoate.

Molecular Properties

Compound Name6,6,7,7,8,8-hexafluorooctyl 2-methylbutanoate
PubChem CID20727697
Molecular FormulaC13H20F6O2
Molecular Weight322.29 g/mol
Exact Mass322.14
IUPAC Name6,6,7,7,8,8-hexafluorooctyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCC(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H20F6O2/c1-3-9(2)10(20)21-8-6-4-5-7-12(16,17)13(18,19)11(14)15/h9,11H,3-8H2,1-2H3
InChIKeyWLIKROPHBDWECM-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 54.67
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'}

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Related Compounds

6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundecyl 2-methylbutanoate
CID 21020702
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-octadecafluorodecyl 2-methylbutanoate
CID 54056563
1-O-methyl 5-O-(8,8,8-trifluorooctyl) 2-ethyl-4-methylpentanedioate
CID 58426029
8-trimethoxysilyloctyl 2-methylbutanoate
CID 140925907
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate
CID 20727687
3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate
CID 91132998
4-O-[3,3,4,5,5,6,6-heptafluoro-4-(1,1,2,2-tetrafluoroethyl)hexyl] 1-O-hexyl 2-ethylbutanedioate
CID 21049974
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
propyl (2R)-2-methylbutanoate
CID 86306230
3-dimethoxysilylpropyl 2-methylbutanoate
CID 159486241
4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate
CID 59696121
methyl 2-methylbutanoate;1,1,1-trifluoroethane
CID 91439197

Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,8,8-hexafluorooctyl 2-methylbutanoate?
The IUPAC name of 6,6,7,7,8,8-hexafluorooctyl 2-methylbutanoate (CID 20727697) is 6,6,7,7,8,8-hexafluorooctyl 2-methylbutanoate.
What is the SMILES notation for 6,6,7,7,8,8-hexafluorooctyl 2-methylbutanoate?
The canonical SMILES for 6,6,7,7,8,8-hexafluorooctyl 2-methylbutanoate is CCC(C)C(=O)OCCCCCC(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 6,6,7,7,8,8-hexafluorooctyl 2-methylbutanoate?
The InChIKey is WLIKROPHBDWECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F6O2/c1-3-9(2)10(20)21-8-6-4-5-7-12(16,17)13(18,19)11(14)15/h9,11H,3-8H2,1-2H3.
What are the key properties of 6,6,7,7,8,8-hexafluorooctyl 2-methylbutanoate?
6,6,7,7,8,8-hexafluorooctyl 2-methylbutanoate has a molecular weight of 322.29 g/mol, XLogP of 4.67, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7,8,8-hexafluorooctyl 2-methylbutanoate is sourced from PubChem (CID 20727697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).