tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate

C13H9F17O2 — CID 71673045

IUPACtert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
SMILESCC(C)(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F17O2/c1-5(2,3)32-4(31)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1-3H3
InChIKeyWVGJIQMBKKUCTB-UHFFFAOYSA-N
MW520.18 g/mol
LogP6.34
Rot. Bonds7

About tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate

tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate (PubChem CID 71673045) has the molecular formula C13H9F17O2 and a molecular weight of 520.18 g/mol. Its IUPAC name is tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate.

Molecular Properties

Compound Nametert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
PubChem CID71673045
Molecular FormulaC13H9F17O2
Molecular Weight520.18 g/mol
Exact Mass520.03
IUPAC Nametert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
SMILESCC(C)(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F17O2/c1-5(2,3)32-4(31)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1-3H3
InChIKeyWVGJIQMBKKUCTB-UHFFFAOYSA-N
XLogP6.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.18
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate with MolForge

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Related Compounds

tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 15613838
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
CID 11115610
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononaneperoxoate
CID 15687701
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexaneperoxoic acid
CID 14492204
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468
tert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 71672018
dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate
CID 2737119
S-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanethioate
CID 23236913
2,2,2-trifluoroethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 2748479
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,25-pentacontafluoropentacosan-13-one
CID 158650223
2-methylpropan-2-amine;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
CID 13311593
tert-butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate;hydrochloride
CID 134690891

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
The IUPAC name of tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate (CID 71673045) is tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate.
What is the SMILES notation for tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
The canonical SMILES for tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate is CC(C)(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
The InChIKey is WVGJIQMBKKUCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F17O2/c1-5(2,3)32-4(31)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1-3H3.
What are the key properties of tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate has a molecular weight of 520.18 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate is sourced from PubChem (CID 71673045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).