[(2Z)-3-(fluoromethyl)-7-methylocta-2,6-dienyl] acetate

C12H19FO2 — CID 23234240

IUPAC[(2Z)-3-(fluoromethyl)-7-methylocta-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\CF)CCC=C(C)C
InChIInChI=1S/C12H19FO2/c1-10(2)5-4-6-12(9-13)7-8-15-11(3)14/h5,7H,4,6,8-9H2,1-3H3/b12-7-
InChIKeyZVOAGLGMRJRDGS-GHXNOFRVSA-N
MW214.28 g/mol
LogP3.19
Rot. Bonds6

About [(2Z)-3-(fluoromethyl)-7-methylocta-2,6-dienyl] acetate

[(2Z)-3-(fluoromethyl)-7-methylocta-2,6-dienyl] acetate (PubChem CID 23234240) has the molecular formula C12H19FO2 and a molecular weight of 214.28 g/mol. Its IUPAC name is [(2Z)-3-(fluoromethyl)-7-methylocta-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2Z)-3-(fluoromethyl)-7-methylocta-2,6-dienyl] acetate
PubChem CID23234240
Molecular FormulaC12H19FO2
Molecular Weight214.28 g/mol
Exact Mass214.14
IUPAC Name[(2Z)-3-(fluoromethyl)-7-methylocta-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\CF)CCC=C(C)C
InChIInChI=1S/C12H19FO2/c1-10(2)5-4-6-12(9-13)7-8-15-11(3)14/h5,7H,4,6,8-9H2,1-3H3/b12-7-
InChIKeyZVOAGLGMRJRDGS-GHXNOFRVSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Geranyl Acetate
CID 1549026
Methyl geranate
CID 5365910
Geranyl tiglate
CID 5367785
Gefarnate
CID 5282182
Neryl acetate
CID 1549025
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
Neryl propionate
CID 5365982
Neryl isobutyrate
CID 5365991
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Geranyl propionate
CID 5355853

Frequently Asked Questions

What is the IUPAC name of [(2Z)-3-(fluoromethyl)-7-methylocta-2,6-dienyl] acetate?
The IUPAC name of [(2Z)-3-(fluoromethyl)-7-methylocta-2,6-dienyl] acetate (CID 23234240) is [(2Z)-3-(fluoromethyl)-7-methylocta-2,6-dienyl] acetate.
What is the SMILES notation for [(2Z)-3-(fluoromethyl)-7-methylocta-2,6-dienyl] acetate?
The canonical SMILES for [(2Z)-3-(fluoromethyl)-7-methylocta-2,6-dienyl] acetate is CC(=O)OC/C=C(\CF)CCC=C(C)C.
What is the InChIKey of [(2Z)-3-(fluoromethyl)-7-methylocta-2,6-dienyl] acetate?
The InChIKey is ZVOAGLGMRJRDGS-GHXNOFRVSA-N. The full InChI is InChI=1S/C12H19FO2/c1-10(2)5-4-6-12(9-13)7-8-15-11(3)14/h5,7H,4,6,8-9H2,1-3H3/b12-7-.
What are the key properties of [(2Z)-3-(fluoromethyl)-7-methylocta-2,6-dienyl] acetate?
[(2Z)-3-(fluoromethyl)-7-methylocta-2,6-dienyl] acetate has a molecular weight of 214.28 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-3-(fluoromethyl)-7-methylocta-2,6-dienyl] acetate is sourced from PubChem (CID 23234240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).