methyl 3-ethyl-4,4-difluorooxane-3-carboxylate

C9H14F2O3 — CID 84780085

IUPACmethyl 3-ethyl-4,4-difluorooxane-3-carboxylate
SMILESCCC1(C(=O)OC)COCCC1(F)F
InChIInChI=1S/C9H14F2O3/c1-3-8(7(12)13-2)6-14-5-4-9(8,10)11/h3-6H2,1-2H3
InChIKeyRPHPMKDPHDCTGF-UHFFFAOYSA-N
MW208.20 g/mol
LogP1.61
Rot. Bonds2

About methyl 3-ethyl-4,4-difluorooxane-3-carboxylate

methyl 3-ethyl-4,4-difluorooxane-3-carboxylate (PubChem CID 84780085) has the molecular formula C9H14F2O3 and a molecular weight of 208.20 g/mol. Its IUPAC name is methyl 3-ethyl-4,4-difluorooxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-4,4-difluorooxane-3-carboxylate
PubChem CID84780085
Molecular FormulaC9H14F2O3
Molecular Weight208.20 g/mol
Exact Mass208.09
IUPAC Namemethyl 3-ethyl-4,4-difluorooxane-3-carboxylate
SMILESCCC1(C(=O)OC)COCCC1(F)F
InChIInChI=1S/C9H14F2O3/c1-3-8(7(12)13-2)6-14-5-4-9(8,10)11/h3-6H2,1-2H3
InChIKeyRPHPMKDPHDCTGF-UHFFFAOYSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Ethyloxane-3-carboxylic acid
CID 63013275
Ethyl 6,6-difluorooxane-3-carboxylate
CID 153313238
3-[3-(2,2,2-Trifluoroethoxy)propyl]oxane-3-carboxylic acid
CID 55150695
3-Ethyl-4-fluorooxane-3-carboxylic acid
CID 84767107
Methyl 4-fluoro-3-methyloxane-3-carboxylate
CID 84767108
4,4-Difluoro-3-methyloxane-3-carboxylic acid
CID 84768082
4-Fluoro-3-propyloxane-3-carboxylic acid
CID 84771489
Methyl 3-ethyl-4-fluorooxane-3-carboxylate
CID 84771490
3-Ethyl-4,4-difluorooxane-3-carboxylic acid
CID 84773056
Methyl 4,4-difluoro-3-methyloxane-3-carboxylate
CID 84773057
4,4-Difluoro-3-propyloxane-3-carboxylic acid
CID 84780084
Methyl 4,4-difluoro-3-propyloxane-3-carboxylate
CID 84788526

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-4,4-difluorooxane-3-carboxylate?
The IUPAC name of methyl 3-ethyl-4,4-difluorooxane-3-carboxylate (CID 84780085) is methyl 3-ethyl-4,4-difluorooxane-3-carboxylate.
What is the SMILES notation for methyl 3-ethyl-4,4-difluorooxane-3-carboxylate?
The canonical SMILES for methyl 3-ethyl-4,4-difluorooxane-3-carboxylate is CCC1(C(=O)OC)COCCC1(F)F.
What is the InChIKey of methyl 3-ethyl-4,4-difluorooxane-3-carboxylate?
The InChIKey is RPHPMKDPHDCTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O3/c1-3-8(7(12)13-2)6-14-5-4-9(8,10)11/h3-6H2,1-2H3.
What are the key properties of methyl 3-ethyl-4,4-difluorooxane-3-carboxylate?
methyl 3-ethyl-4,4-difluorooxane-3-carboxylate has a molecular weight of 208.20 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-4,4-difluorooxane-3-carboxylate is sourced from PubChem (CID 84780085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).