methyl 3-ethyl-4-fluorooxane-3-carboxylate

C9H15FO3 — CID 84771490

IUPACmethyl 3-ethyl-4-fluorooxane-3-carboxylate
SMILESCCC1(C(=O)OC)COCCC1F
InChIInChI=1S/C9H15FO3/c1-3-9(8(11)12-2)6-13-5-4-7(9)10/h7H,3-6H2,1-2H3
InChIKeyQDQMNOHTUNACDJ-UHFFFAOYSA-N
MW190.21 g/mol
LogP1.31
Rot. Bonds2

About methyl 3-ethyl-4-fluorooxane-3-carboxylate

methyl 3-ethyl-4-fluorooxane-3-carboxylate (PubChem CID 84771490) has the molecular formula C9H15FO3 and a molecular weight of 190.21 g/mol. Its IUPAC name is methyl 3-ethyl-4-fluorooxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-4-fluorooxane-3-carboxylate
PubChem CID84771490
Molecular FormulaC9H15FO3
Molecular Weight190.21 g/mol
Exact Mass190.10
IUPAC Namemethyl 3-ethyl-4-fluorooxane-3-carboxylate
SMILESCCC1(C(=O)OC)COCCC1F
InChIInChI=1S/C9H15FO3/c1-3-9(8(11)12-2)6-13-5-4-7(9)10/h7H,3-6H2,1-2H3
InChIKeyQDQMNOHTUNACDJ-UHFFFAOYSA-N
XLogP1.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Ethyloxane-3-carboxylic acid
CID 63013275
Diethyl 5-fluoro-5-methyloxane-3,3-dicarboxylate
CID 177851394
3-Ethyl-3-methyloxan-2-one
CID 12382534
Methyl 3-methyl-6-oxooxane-3-carboxylate
CID 176430901
4-Fluoro-3-methyloxane-3-carboxylic acid
CID 84764466
3-Ethyl-4-fluorooxane-3-carboxylic acid
CID 84767107
Methyl 4-fluoro-3-methyloxane-3-carboxylate
CID 84767108
4-Fluoro-3-propyloxane-3-carboxylic acid
CID 84771489
3-Ethyl-4,4-difluorooxane-3-carboxylic acid
CID 84773056
Methyl 4,4-difluoro-3-methyloxane-3-carboxylate
CID 84773057
4-Fluoro-3-(2-methylpropyl)oxane-3-carboxylic acid
CID 84777881
3-Butyl-4-fluorooxane-3-carboxylic acid
CID 84777882

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-4-fluorooxane-3-carboxylate?
The IUPAC name of methyl 3-ethyl-4-fluorooxane-3-carboxylate (CID 84771490) is methyl 3-ethyl-4-fluorooxane-3-carboxylate.
What is the SMILES notation for methyl 3-ethyl-4-fluorooxane-3-carboxylate?
The canonical SMILES for methyl 3-ethyl-4-fluorooxane-3-carboxylate is CCC1(C(=O)OC)COCCC1F.
What is the InChIKey of methyl 3-ethyl-4-fluorooxane-3-carboxylate?
The InChIKey is QDQMNOHTUNACDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO3/c1-3-9(8(11)12-2)6-13-5-4-7(9)10/h7H,3-6H2,1-2H3.
What are the key properties of methyl 3-ethyl-4-fluorooxane-3-carboxylate?
methyl 3-ethyl-4-fluorooxane-3-carboxylate has a molecular weight of 190.21 g/mol, XLogP of 1.31, 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-fluorooxane-3-carboxylate is sourced from PubChem (CID 84771490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).