[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl] 2-methylidenepentanoate

C15H9F19O2 — CID 23505130

IUPAC[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl] 2-methylidenepentanoate
SMILESC=C(CCC)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H9F19O2/c1-3-4-5(2)6(35)36-15(33,34)12(25,26)11(23,24)10(21,22)9(19,20)8(17,18)7(16,13(27,28)29)14(30,31)32/h2-4H2,1H3
InChIKeyBJCOHIDQCWOODE-UHFFFAOYSA-N
MW582.20 g/mol
LogP7.49
Rot. Bonds10

About [1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl] 2-methylidenepentanoate

[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl] 2-methylidenepentanoate (PubChem CID 23505130) has the molecular formula C15H9F19O2 and a molecular weight of 582.20 g/mol. Its IUPAC name is [1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl] 2-methylidenepentanoate.

Molecular Properties

Compound Name[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl] 2-methylidenepentanoate
PubChem CID23505130
Molecular FormulaC15H9F19O2
Molecular Weight582.20 g/mol
Exact Mass582.03
IUPAC Name[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl] 2-methylidenepentanoate
SMILESC=C(CCC)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H9F19O2/c1-3-4-5(2)6(35)36-15(33,34)12(25,26)11(23,24)10(21,22)9(19,20)8(17,18)7(16,13(27,28)29)14(30,31)32/h2-4H2,1H3
InChIKeyBJCOHIDQCWOODE-UHFFFAOYSA-N
XLogP7.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.20
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate
CID 20979428
trifluoromethyl 2-methylidenedecanoate
CID 90990908
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-propoxy-2-(trifluoromethyl)octane
CID 135287934
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl 2-methylpent-2-enoate
CID 173370334
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 2-chloropent-2-enoate
CID 175049393
bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate
CID 162538080
[1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-8-(2,2,2-trifluoroethyl)undecyl] 2-methylprop-2-enoate
CID 151782399
1,1,2,2,3,3,3-heptafluoropropyl octacosanoate
CID 54123311
[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate
CID 2776206
dimethylamino 2-methylidenepentanoate
CID 19885812
[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2-methylidenebutanoate
CID 59217566
1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecyl 2-methylprop-2-enoate
CID 168875432

Frequently Asked Questions

What is the IUPAC name of [1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl] 2-methylidenepentanoate?
The IUPAC name of [1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl] 2-methylidenepentanoate (CID 23505130) is [1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl] 2-methylidenepentanoate.
What is the SMILES notation for [1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl] 2-methylidenepentanoate?
The canonical SMILES for [1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl] 2-methylidenepentanoate is C=C(CCC)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl] 2-methylidenepentanoate?
The InChIKey is BJCOHIDQCWOODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F19O2/c1-3-4-5(2)6(35)36-15(33,34)12(25,26)11(23,24)10(21,22)9(19,20)8(17,18)7(16,13(27,28)29)14(30,31)32/h2-4H2,1H3.
What are the key properties of [1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl] 2-methylidenepentanoate?
[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl] 2-methylidenepentanoate has a molecular weight of 582.20 g/mol, XLogP of 7.49, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl] 2-methylidenepentanoate is sourced from PubChem (CID 23505130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).