[(E)-4-methylnon-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate

C17H19F5O2 — CID 134889451

IUPAC[(E)-4-methylnon-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate
SMILESCCCCC/C(C)=C/C(C)OC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H19F5O2/c1-4-5-6-7-9(2)8-10(3)24-17(23)11-12(18)14(20)16(22)15(21)13(11)19/h8,10H,4-7H2,1-3H3/b9-8+
InChIKeyHDZCJXZKCVPYAI-CMDGGOBGSA-N
MW350.33 g/mol
LogP5.45
Rot. Bonds7

About [(E)-4-methylnon-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate

[(E)-4-methylnon-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate (PubChem CID 134889451) has the molecular formula C17H19F5O2 and a molecular weight of 350.33 g/mol. Its IUPAC name is [(E)-4-methylnon-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name[(E)-4-methylnon-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate
PubChem CID134889451
Molecular FormulaC17H19F5O2
Molecular Weight350.33 g/mol
Exact Mass350.13
IUPAC Name[(E)-4-methylnon-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate
SMILESCCCCC/C(C)=C/C(C)OC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H19F5O2/c1-4-5-6-7-9(2)8-10(3)24-17(23)11-12(18)14(20)16(22)15(21)13(11)19/h8,10H,4-7H2,1-3H3/b9-8+
InChIKeyHDZCJXZKCVPYAI-CMDGGOBGSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.33
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E)-4-methylhex-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate
CID 134889367
oct-1-en-3-yl 2,3,4,5,6-pentafluorobenzoate
CID 91732064
[(E,2R)-4-phenylpent-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate
CID 101254577
pent-4-en-2-yl 2,3,4,5,6-pentafluorobenzoate
CID 86142613
1-(1-butoxypropan-2-yloxy)propan-2-yl 2,3,4,5,6-pentafluorobenzoate
CID 91738734
2-fluoro-1-(2,3,4,5,6-pentafluorophenyl)decane-1,3-dione
CID 58952836
(E)-4-methyldodec-3-en-2-one
CID 19609505
4-methylundec-3-en-2-one
CID 103970939
4-methyltetradec-3-en-2-ol
CID 71428210
(Z)-4-methylundec-3-en-2-one
CID 121464257
(E)-3-methylnonadec-2-ene
CID 23160392
3-methyldec-2-ene
CID 550799

Frequently Asked Questions

What is the IUPAC name of [(E)-4-methylnon-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of [(E)-4-methylnon-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate (CID 134889451) is [(E)-4-methylnon-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for [(E)-4-methylnon-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for [(E)-4-methylnon-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate is CCCCC/C(C)=C/C(C)OC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [(E)-4-methylnon-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is HDZCJXZKCVPYAI-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H19F5O2/c1-4-5-6-7-9(2)8-10(3)24-17(23)11-12(18)14(20)16(22)15(21)13(11)19/h8,10H,4-7H2,1-3H3/b9-8+.
What are the key properties of [(E)-4-methylnon-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate?
[(E)-4-methylnon-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 350.33 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-methylnon-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 134889451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).