(E)-6,6-difluoro-12-[(2-methylpropan-2-yl)oxy]dodec-4-ene

C16H30F2O — CID 11065701

IUPAC(E)-6,6-difluoro-12-[(2-methylpropan-2-yl)oxy]dodec-4-ene
SMILESCCC/C=C/C(F)(F)CCCCCCOC(C)(C)C
InChIInChI=1S/C16H30F2O/c1-5-6-9-12-16(17,18)13-10-7-8-11-14-19-15(2,3)4/h9,12H,5-8,10-11,13-14H2,1-4H3/b12-9+
InChIKeyYQNRTUKZKKTQQZ-FMIVXFBMSA-N
MW276.41 g/mol
LogP5.74
Rot. Bonds10

About (E)-6,6-difluoro-12-[(2-methylpropan-2-yl)oxy]dodec-4-ene

(E)-6,6-difluoro-12-[(2-methylpropan-2-yl)oxy]dodec-4-ene (PubChem CID 11065701) has the molecular formula C16H30F2O and a molecular weight of 276.41 g/mol. Its IUPAC name is (E)-6,6-difluoro-12-[(2-methylpropan-2-yl)oxy]dodec-4-ene.

Molecular Properties

Compound Name(E)-6,6-difluoro-12-[(2-methylpropan-2-yl)oxy]dodec-4-ene
PubChem CID11065701
Molecular FormulaC16H30F2O
Molecular Weight276.41 g/mol
Exact Mass276.23
IUPAC Name(E)-6,6-difluoro-12-[(2-methylpropan-2-yl)oxy]dodec-4-ene
SMILESCCC/C=C/C(F)(F)CCCCCCOC(C)(C)C
InChIInChI=1S/C16H30F2O/c1-5-6-9-12-16(17,18)13-10-7-8-11-14-19-15(2,3)4/h9,12H,5-8,10-11,13-14H2,1-4H3/b12-9+
InChIKeyYQNRTUKZKKTQQZ-FMIVXFBMSA-N
XLogP5.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.41
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(4Z,6E)-14-[(2-methylpropan-2-yl)oxy]tetradeca-4,6-diene
CID 10801743
(Z)-2,2-dimethyl-8-[(2-methylpropan-2-yl)oxy]oct-3-ene
CID 59344635
(5E,7E)-14-[(2-methylpropan-2-yl)oxy]tetradeca-5,7-diene
CID 10515929
7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane
CID 22907243
lithium;hydride;1-[(2-methylpropan-2-yl)oxy]octane
CID 174475120
6,6-dimethyl-1-[5-[(2-methylpropan-2-yl)oxy]pentoxy]heptane
CID 159349044
1-ethoxy-5-[(2-methylpropan-2-yl)oxy]pentane
CID 88911131
7-ethenyl-1-[(2-methylpropan-2-yl)oxy]decane
CID 14622045
1-fluoro-4-[(2-methylpropan-2-yl)oxy]butane
CID 166005910
7-methyl-1-[(2-methylpropan-2-yl)oxy]-7-(2-methylpropoxy)undecane
CID 173202051
2-dodecoxy-2-methyltetradecane
CID 158074564
9-heptoxy-9-methylhenicosane
CID 91127088

Frequently Asked Questions

What is the IUPAC name of (E)-6,6-difluoro-12-[(2-methylpropan-2-yl)oxy]dodec-4-ene?
The IUPAC name of (E)-6,6-difluoro-12-[(2-methylpropan-2-yl)oxy]dodec-4-ene (CID 11065701) is (E)-6,6-difluoro-12-[(2-methylpropan-2-yl)oxy]dodec-4-ene.
What is the SMILES notation for (E)-6,6-difluoro-12-[(2-methylpropan-2-yl)oxy]dodec-4-ene?
The canonical SMILES for (E)-6,6-difluoro-12-[(2-methylpropan-2-yl)oxy]dodec-4-ene is CCC/C=C/C(F)(F)CCCCCCOC(C)(C)C.
What is the InChIKey of (E)-6,6-difluoro-12-[(2-methylpropan-2-yl)oxy]dodec-4-ene?
The InChIKey is YQNRTUKZKKTQQZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H30F2O/c1-5-6-9-12-16(17,18)13-10-7-8-11-14-19-15(2,3)4/h9,12H,5-8,10-11,13-14H2,1-4H3/b12-9+.
What are the key properties of (E)-6,6-difluoro-12-[(2-methylpropan-2-yl)oxy]dodec-4-ene?
(E)-6,6-difluoro-12-[(2-methylpropan-2-yl)oxy]dodec-4-ene has a molecular weight of 276.41 g/mol, XLogP of 5.74, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6-difluoro-12-[(2-methylpropan-2-yl)oxy]dodec-4-ene is sourced from PubChem (CID 11065701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).