3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate

C20H20F18O2 — CID 89361424

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate
SMILESCC(C)=CC(F)(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C20H20F18O2/c1-9(2)8-12(21,11(3,4)5)10(39)40-7-6-13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)38/h8H,6-7H2,1-5H3
InChIKeyHOWYAKATOXVBIH-UHFFFAOYSA-N
MW634.34 g/mol
LogP8.65
Rot. Bonds11

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate (PubChem CID 89361424) has the molecular formula C20H20F18O2 and a molecular weight of 634.34 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate
PubChem CID89361424
Molecular FormulaC20H20F18O2
Molecular Weight634.34 g/mol
Exact Mass634.12
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate
SMILESCC(C)=CC(F)(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C20H20F18O2/c1-9(2)8-12(21,11(3,4)5)10(39)40-7-6-13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)38/h8H,6-7H2,1-5H3
InChIKeyHOWYAKATOXVBIH-UHFFFAOYSA-N
XLogP8.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.34
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate with MolForge

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Related Compounds

3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-tert-butyl-2,4-dimethylpent-3-enoate
CID 88902065
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate
CID 88547820
3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 88941429
bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) but-2-enedioate
CID 2782231
CID 59449605
CID 59449605
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2,2,3,3-tetrafluoro-5-prop-2-enoyloxypentanoate
CID 88526302
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
3,3,4,4,5,5,6,6,6-nonafluorohexyl (Z)-but-2-enoate
CID 124747928
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-aminocarbamate
CID 177125212
3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate
CID 99769637
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-ethylcarbamate
CID 173413650

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate (CID 89361424) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate is CC(C)=CC(F)(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate?
The InChIKey is HOWYAKATOXVBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F18O2/c1-9(2)8-12(21,11(3,4)5)10(39)40-7-6-13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)38/h8H,6-7H2,1-5H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate has a molecular weight of 634.34 g/mol, XLogP of 8.65, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate is sourced from PubChem (CID 89361424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).