methyl 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylate

C11H18F2O3 — CID 84798063

IUPACmethyl 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylate
SMILESCOC(=O)C1(CC(C)C)COCCC1(F)F
InChIInChI=1S/C11H18F2O3/c1-8(2)6-10(9(14)15-3)7-16-5-4-11(10,12)13/h8H,4-7H2,1-3H3
InChIKeyBGNBHGIMRPATPI-UHFFFAOYSA-N
MW236.26 g/mol
LogP2.25
Rot. Bonds3

About methyl 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylate

methyl 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylate (PubChem CID 84798063) has the molecular formula C11H18F2O3 and a molecular weight of 236.26 g/mol. Its IUPAC name is methyl 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylate
PubChem CID84798063
Molecular FormulaC11H18F2O3
Molecular Weight236.26 g/mol
Exact Mass236.12
IUPAC Namemethyl 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylate
SMILESCOC(=O)C1(CC(C)C)COCCC1(F)F
InChIInChI=1S/C11H18F2O3/c1-8(2)6-10(9(14)15-3)7-16-5-4-11(10,12)13/h8H,4-7H2,1-3H3
InChIKeyBGNBHGIMRPATPI-UHFFFAOYSA-N
XLogP2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3,3-difluoro-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate
CID 84807051
methyl 3-propan-2-yloxyoxolane-3-carboxylate
CID 122164212
methyl (3S)-3-methoxyoxolane-3-carboxylate
CID 125113070
methyl 2-propan-2-yl-1,6-dioxaspiro[2.4]heptane-2-carboxylate
CID 79297979
methyl 1-(2-methylpropyl)cyclohexane-1-carboxylate
CID 125474845
methyl 2-(2-methylpropyl)-1-oxaspiro[2.5]octane-2-carboxylate
CID 165444419
dimethyl 3-(2-methylpropyl)-5-propan-2-yloxane-3,5-dicarboxylate
CID 166663680
methyl 4,4-dimethyl-2-(2-methylpropyl)-1-oxaspiro[2.3]hexane-2-carboxylate
CID 165447944
methyl 2-(2-methoxyacetyl)-7-oxaspiro[3.5]nonane-2-carboxylate
CID 79554112
methyl 4-(2-oxoethyl)oxane-4-carboxylate
CID 58468045
methyl 3-[(3-hydroxyoxolan-3-yl)methylamino]-2-methylbutanoate
CID 106100572
4,4-difluoro-1-methyl-3-(2-methylpropyl)piperidine-3-carboxylic acid
CID 84797346

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylate?
The IUPAC name of methyl 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylate (CID 84798063) is methyl 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylate.
What is the SMILES notation for methyl 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylate?
The canonical SMILES for methyl 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylate is COC(=O)C1(CC(C)C)COCCC1(F)F.
What is the InChIKey of methyl 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylate?
The InChIKey is BGNBHGIMRPATPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O3/c1-8(2)6-10(9(14)15-3)7-16-5-4-11(10,12)13/h8H,4-7H2,1-3H3.
What are the key properties of methyl 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylate?
methyl 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylate has a molecular weight of 236.26 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylate is sourced from PubChem (CID 84798063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).