(2E,4E)-1,1,1-trifluoro-12-[(2-methylpropan-2-yl)oxy]dodeca-2,4-diene

C16H27F3O — CID 10891660

IUPAC(2E,4E)-1,1,1-trifluoro-12-[(2-methylpropan-2-yl)oxy]dodeca-2,4-diene
SMILESCC(C)(C)OCCCCCCC/C=C/C=C/C(F)(F)F
InChIInChI=1S/C16H27F3O/c1-15(2,3)20-14-12-10-8-6-4-5-7-9-11-13-16(17,18)19/h7,9,11,13H,4-6,8,10,12,14H2,1-3H3/b9-7+,13-11+
InChIKeyLNCVKPFKRLMOQB-PTSVWTKZSA-N
MW292.38 g/mol
LogP5.82
Rot. Bonds9

About (2E,4E)-1,1,1-trifluoro-12-[(2-methylpropan-2-yl)oxy]dodeca-2,4-diene

(2E,4E)-1,1,1-trifluoro-12-[(2-methylpropan-2-yl)oxy]dodeca-2,4-diene (PubChem CID 10891660) has the molecular formula C16H27F3O and a molecular weight of 292.38 g/mol. Its IUPAC name is (2E,4E)-1,1,1-trifluoro-12-[(2-methylpropan-2-yl)oxy]dodeca-2,4-diene.

Molecular Properties

Compound Name(2E,4E)-1,1,1-trifluoro-12-[(2-methylpropan-2-yl)oxy]dodeca-2,4-diene
PubChem CID10891660
Molecular FormulaC16H27F3O
Molecular Weight292.38 g/mol
Exact Mass292.20
IUPAC Name(2E,4E)-1,1,1-trifluoro-12-[(2-methylpropan-2-yl)oxy]dodeca-2,4-diene
SMILESCC(C)(C)OCCCCCCC/C=C/C=C/C(F)(F)F
InChIInChI=1S/C16H27F3O/c1-15(2,3)20-14-12-10-8-6-4-5-7-9-11-13-16(17,18)19/h7,9,11,13H,4-6,8,10,12,14H2,1-3H3/b9-7+,13-11+
InChIKeyLNCVKPFKRLMOQB-PTSVWTKZSA-N
XLogP5.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.38
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1,1,1-trifluoro-12-[(2-methylpropan-2-yl)oxy]dodeca-2,4-diene?
The IUPAC name of (2E,4E)-1,1,1-trifluoro-12-[(2-methylpropan-2-yl)oxy]dodeca-2,4-diene (CID 10891660) is (2E,4E)-1,1,1-trifluoro-12-[(2-methylpropan-2-yl)oxy]dodeca-2,4-diene.
What is the SMILES notation for (2E,4E)-1,1,1-trifluoro-12-[(2-methylpropan-2-yl)oxy]dodeca-2,4-diene?
The canonical SMILES for (2E,4E)-1,1,1-trifluoro-12-[(2-methylpropan-2-yl)oxy]dodeca-2,4-diene is CC(C)(C)OCCCCCCC/C=C/C=C/C(F)(F)F.
What is the InChIKey of (2E,4E)-1,1,1-trifluoro-12-[(2-methylpropan-2-yl)oxy]dodeca-2,4-diene?
The InChIKey is LNCVKPFKRLMOQB-PTSVWTKZSA-N. The full InChI is InChI=1S/C16H27F3O/c1-15(2,3)20-14-12-10-8-6-4-5-7-9-11-13-16(17,18)19/h7,9,11,13H,4-6,8,10,12,14H2,1-3H3/b9-7+,13-11+.
What are the key properties of (2E,4E)-1,1,1-trifluoro-12-[(2-methylpropan-2-yl)oxy]dodeca-2,4-diene?
(2E,4E)-1,1,1-trifluoro-12-[(2-methylpropan-2-yl)oxy]dodeca-2,4-diene has a molecular weight of 292.38 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1,1,1-trifluoro-12-[(2-methylpropan-2-yl)oxy]dodeca-2,4-diene is sourced from PubChem (CID 10891660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).