3-(difluoromethylidene)-1-methoxy-4-methylhexane

C9H16F2O — CID 144519455

IUPAC3-(difluoromethylidene)-1-methoxy-4-methylhexane
SMILESCCC(C)C(CCOC)=C(F)F
InChIInChI=1S/C9H16F2O/c1-4-7(2)8(9(10)11)5-6-12-3/h7H,4-6H2,1-3H3
InChIKeyLBGLISCSNZHYOV-UHFFFAOYSA-N
MW178.22 g/mol
LogP3.22
Rot. Bonds5

About 3-(difluoromethylidene)-1-methoxy-4-methylhexane

3-(difluoromethylidene)-1-methoxy-4-methylhexane (PubChem CID 144519455) has the molecular formula C9H16F2O and a molecular weight of 178.22 g/mol. Its IUPAC name is 3-(difluoromethylidene)-1-methoxy-4-methylhexane.

Molecular Properties

Compound Name3-(difluoromethylidene)-1-methoxy-4-methylhexane
PubChem CID144519455
Molecular FormulaC9H16F2O
Molecular Weight178.22 g/mol
Exact Mass178.12
IUPAC Name3-(difluoromethylidene)-1-methoxy-4-methylhexane
SMILESCCC(C)C(CCOC)=C(F)F
InChIInChI=1S/C9H16F2O/c1-4-7(2)8(9(10)11)5-6-12-3/h7H,4-6H2,1-3H3
InChIKeyLBGLISCSNZHYOV-UHFFFAOYSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,1-Difluoro-7-methoxy-4,5-dimethylhept-1-ene
CID 126663650
3-(Difluoromethylidene)-1-methoxy-4-methylnonane
CID 134583218
3-(Difluoromethylidene)-1-methoxy-4-methylpentane
CID 144519449
5-Methyl-4-methylidene-1-(3,3,3-trifluoro-2-methylpropoxy)hexane
CID 163548353
1,1,1-Trifluoro-4-(1-methoxyethyl)-3-methylideneoctane
CID 169848543
(3R,5R)-3-(methoxymethyl)-2-methyl-5-(trifluoromethyl)hept-1-ene
CID 169848737
(4R)-1,1,1-trifluoro-4-(methoxymethyl)-3-methylideneoctane
CID 169848762
(4R)-1-fluoro-4-(methoxymethyl)-3-methylideneheptane
CID 169848998
(4S,5S)-4-(methoxymethyl)-2-methyl-5-(trifluoromethyl)oct-1-ene
CID 169849119
(4R)-5,5-difluoro-4-(methoxymethyl)-2-methyloct-1-ene
CID 169849120
(3R,5S)-5-fluoro-3-(methoxymethyl)-2-methylhept-1-ene
CID 169849212
(3R,5R)-5-fluoro-3-(methoxymethyl)-2-methylhept-1-ene
CID 169849392

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylidene)-1-methoxy-4-methylhexane?
The IUPAC name of 3-(difluoromethylidene)-1-methoxy-4-methylhexane (CID 144519455) is 3-(difluoromethylidene)-1-methoxy-4-methylhexane.
What is the SMILES notation for 3-(difluoromethylidene)-1-methoxy-4-methylhexane?
The canonical SMILES for 3-(difluoromethylidene)-1-methoxy-4-methylhexane is CCC(C)C(CCOC)=C(F)F.
What is the InChIKey of 3-(difluoromethylidene)-1-methoxy-4-methylhexane?
The InChIKey is LBGLISCSNZHYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O/c1-4-7(2)8(9(10)11)5-6-12-3/h7H,4-6H2,1-3H3.
What are the key properties of 3-(difluoromethylidene)-1-methoxy-4-methylhexane?
3-(difluoromethylidene)-1-methoxy-4-methylhexane has a molecular weight of 178.22 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylidene)-1-methoxy-4-methylhexane is sourced from PubChem (CID 144519455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).