tert-butyl 2-(3-fluoro-3-methylbutyl)oct-7-enoate

C17H31FO2 — CID 176971046

IUPACtert-butyl 2-(3-fluoro-3-methylbutyl)oct-7-enoate
SMILESC=CCCCCC(CCC(C)(C)F)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31FO2/c1-7-8-9-10-11-14(12-13-17(5,6)18)15(19)20-16(2,3)4/h7,14H,1,8-13H2,2-6H3
InChIKeyMFDMXEFPFABJBZ-UHFFFAOYSA-N
MW286.43 g/mol
LogP5.22
Rot. Bonds9

About tert-butyl 2-(3-fluoro-3-methylbutyl)oct-7-enoate

tert-butyl 2-(3-fluoro-3-methylbutyl)oct-7-enoate (PubChem CID 176971046) has the molecular formula C17H31FO2 and a molecular weight of 286.43 g/mol. Its IUPAC name is tert-butyl 2-(3-fluoro-3-methylbutyl)oct-7-enoate.

Molecular Properties

Compound Nametert-butyl 2-(3-fluoro-3-methylbutyl)oct-7-enoate
PubChem CID176971046
Molecular FormulaC17H31FO2
Molecular Weight286.43 g/mol
Exact Mass286.23
IUPAC Nametert-butyl 2-(3-fluoro-3-methylbutyl)oct-7-enoate
SMILESC=CCCCCC(CCC(C)(C)F)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31FO2/c1-7-8-9-10-11-14(12-13-17(5,6)18)15(19)20-16(2,3)4/h7,14H,1,8-13H2,2-6H3
InChIKeyMFDMXEFPFABJBZ-UHFFFAOYSA-N
XLogP5.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.43
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-allylhexadecanoate
CID 14785825
Ethyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)-8-nonenoate
CID 12015793
Ethyl 2-(4,4,5,5,5-pentafluoropentyl)-8-nonenoate
CID 12043782
Ethyl 2-(4,4,5,5,5-pentafluoropentyl)-9-decenoate
CID 12043786
Ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-8-nonenoate
CID 12048018
Methyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate
CID 18544024
Methyl 2-(7,7,8,8,8-pentafluorooctyl)-8-nonenoate
CID 18544025
Ethyl 2-(5,5,6,6,6-pentafluorohexyl)-9-decenoate
CID 18546254
Ethyl 2-(5,5,6,6,6-pentafluorohexyl)-8-nonenoate
CID 18546257
Ethyl 2-(7,7,8,8,8-pentafluorooctyl)-8-nonenoate
CID 18546271
Ethyl 2-(7,7,8,8,8-pentafluorooctyl)-9-decenoate
CID 18546272
Ethyl 2-(6,6,7,7,7-pentafluoroheptyl)-9-decenoate
CID 18546286

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-fluoro-3-methylbutyl)oct-7-enoate?
The IUPAC name of tert-butyl 2-(3-fluoro-3-methylbutyl)oct-7-enoate (CID 176971046) is tert-butyl 2-(3-fluoro-3-methylbutyl)oct-7-enoate.
What is the SMILES notation for tert-butyl 2-(3-fluoro-3-methylbutyl)oct-7-enoate?
The canonical SMILES for tert-butyl 2-(3-fluoro-3-methylbutyl)oct-7-enoate is C=CCCCCC(CCC(C)(C)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-fluoro-3-methylbutyl)oct-7-enoate?
The InChIKey is MFDMXEFPFABJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31FO2/c1-7-8-9-10-11-14(12-13-17(5,6)18)15(19)20-16(2,3)4/h7,14H,1,8-13H2,2-6H3.
What are the key properties of tert-butyl 2-(3-fluoro-3-methylbutyl)oct-7-enoate?
tert-butyl 2-(3-fluoro-3-methylbutyl)oct-7-enoate has a molecular weight of 286.43 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-fluoro-3-methylbutyl)oct-7-enoate is sourced from PubChem (CID 176971046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).