methyl 3-butyl-4,4-difluorooxane-3-carboxylate

C11H18F2O3 — CID 84798066

IUPACmethyl 3-butyl-4,4-difluorooxane-3-carboxylate
SMILESCCCCC1(C(=O)OC)COCCC1(F)F
InChIInChI=1S/C11H18F2O3/c1-3-4-5-10(9(14)15-2)8-16-7-6-11(10,12)13/h3-8H2,1-2H3
InChIKeyKPYHKBRJCPWLFV-UHFFFAOYSA-N
MW236.26 g/mol
LogP2.39
Rot. Bonds4

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

methyl 3-butyl-4,4-difluorooxane-3-carboxylate (PubChem CID 84798066) has the molecular formula C11H18F2O3 and a molecular weight of 236.26 g/mol. Its IUPAC name is methyl 3-butyl-4,4-difluorooxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-4,4-difluorooxane-3-carboxylate
PubChem CID84798066
Molecular FormulaC11H18F2O3
Molecular Weight236.26 g/mol
Exact Mass236.12
IUPAC Namemethyl 3-butyl-4,4-difluorooxane-3-carboxylate
SMILESCCCCC1(C(=O)OC)COCCC1(F)F
InChIInChI=1S/C11H18F2O3/c1-3-4-5-10(9(14)15-2)8-16-7-6-11(10,12)13/h3-8H2,1-2H3
InChIKeyKPYHKBRJCPWLFV-UHFFFAOYSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-4,4-difluorooxane-3-carboxylate?
The IUPAC name of methyl 3-butyl-4,4-difluorooxane-3-carboxylate (CID 84798066) is methyl 3-butyl-4,4-difluorooxane-3-carboxylate.
What is the SMILES notation for methyl 3-butyl-4,4-difluorooxane-3-carboxylate?
The canonical SMILES for methyl 3-butyl-4,4-difluorooxane-3-carboxylate is CCCCC1(C(=O)OC)COCCC1(F)F.
What is the InChIKey of methyl 3-butyl-4,4-difluorooxane-3-carboxylate?
The InChIKey is KPYHKBRJCPWLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O3/c1-3-4-5-10(9(14)15-2)8-16-7-6-11(10,12)13/h3-8H2,1-2H3.
What are the key properties of methyl 3-butyl-4,4-difluorooxane-3-carboxylate?
methyl 3-butyl-4,4-difluorooxane-3-carboxylate has a molecular weight of 236.26 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-4,4-difluorooxane-3-carboxylate is sourced from PubChem (CID 84798066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).