2,2-difluoro-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxy]hex-3-ene

C12H22F2O — CID 76738468

IUPAC2,2-difluoro-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxy]hex-3-ene
SMILESCC(C)(C)C=CC(F)(F)COC(C)(C)C
InChIInChI=1S/C12H22F2O/c1-10(2,3)7-8-12(13,14)9-15-11(4,5)6/h7-8H,9H2,1-6H3
InChIKeyNNJCUZXLDQQTKY-UHFFFAOYSA-N
MW220.30 g/mol
LogP4.04
Rot. Bonds3

About 2,2-difluoro-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxy]hex-3-ene

2,2-difluoro-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxy]hex-3-ene (PubChem CID 76738468) has the molecular formula C12H22F2O and a molecular weight of 220.30 g/mol. Its IUPAC name is 2,2-difluoro-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxy]hex-3-ene.

Molecular Properties

Compound Name2,2-difluoro-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxy]hex-3-ene
PubChem CID76738468
Molecular FormulaC12H22F2O
Molecular Weight220.30 g/mol
Exact Mass220.16
IUPAC Name2,2-difluoro-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxy]hex-3-ene
SMILESCC(C)(C)C=CC(F)(F)COC(C)(C)C
InChIInChI=1S/C12H22F2O/c1-10(2,3)7-8-12(13,14)9-15-11(4,5)6/h7-8H,9H2,1-6H3
InChIKeyNNJCUZXLDQQTKY-UHFFFAOYSA-N
XLogP4.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxy]hex-3-ene?
The IUPAC name of 2,2-difluoro-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxy]hex-3-ene (CID 76738468) is 2,2-difluoro-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxy]hex-3-ene.
What is the SMILES notation for 2,2-difluoro-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxy]hex-3-ene?
The canonical SMILES for 2,2-difluoro-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxy]hex-3-ene is CC(C)(C)C=CC(F)(F)COC(C)(C)C.
What is the InChIKey of 2,2-difluoro-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxy]hex-3-ene?
The InChIKey is NNJCUZXLDQQTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O/c1-10(2,3)7-8-12(13,14)9-15-11(4,5)6/h7-8H,9H2,1-6H3.
What are the key properties of 2,2-difluoro-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxy]hex-3-ene?
2,2-difluoro-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxy]hex-3-ene has a molecular weight of 220.30 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxy]hex-3-ene is sourced from PubChem (CID 76738468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).