methyl 2-tert-butyl-5,5-difluorocyclohexene-1-carboxylate

C12H18F2O2 — CID 178021233

IUPACmethyl 2-tert-butyl-5,5-difluorocyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C(C)(C)C)CCC(F)(F)C1
InChIInChI=1S/C12H18F2O2/c1-11(2,3)9-5-6-12(13,14)7-8(9)10(15)16-4/h5-7H2,1-4H3
InChIKeyHQOOFVJPXBWQTA-UHFFFAOYSA-N
MW232.27 g/mol
LogP3.32
Rot. Bonds1

About methyl 2-tert-butyl-5,5-difluorocyclohexene-1-carboxylate

methyl 2-tert-butyl-5,5-difluorocyclohexene-1-carboxylate (PubChem CID 178021233) has the molecular formula C12H18F2O2 and a molecular weight of 232.27 g/mol. Its IUPAC name is methyl 2-tert-butyl-5,5-difluorocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-tert-butyl-5,5-difluorocyclohexene-1-carboxylate
PubChem CID178021233
Molecular FormulaC12H18F2O2
Molecular Weight232.27 g/mol
Exact Mass232.13
IUPAC Namemethyl 2-tert-butyl-5,5-difluorocyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C(C)(C)C)CCC(F)(F)C1
InChIInChI=1S/C12H18F2O2/c1-11(2,3)9-5-6-12(13,14)7-8(9)10(15)16-4/h5-7H2,1-4H3
InChIKeyHQOOFVJPXBWQTA-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butyl-5,5-difluorocyclohexene-1-carboxylate?
The IUPAC name of methyl 2-tert-butyl-5,5-difluorocyclohexene-1-carboxylate (CID 178021233) is methyl 2-tert-butyl-5,5-difluorocyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-tert-butyl-5,5-difluorocyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-tert-butyl-5,5-difluorocyclohexene-1-carboxylate is COC(=O)C1=C(C(C)(C)C)CCC(F)(F)C1.
What is the InChIKey of methyl 2-tert-butyl-5,5-difluorocyclohexene-1-carboxylate?
The InChIKey is HQOOFVJPXBWQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O2/c1-11(2,3)9-5-6-12(13,14)7-8(9)10(15)16-4/h5-7H2,1-4H3.
What are the key properties of methyl 2-tert-butyl-5,5-difluorocyclohexene-1-carboxylate?
methyl 2-tert-butyl-5,5-difluorocyclohexene-1-carboxylate has a molecular weight of 232.27 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butyl-5,5-difluorocyclohexene-1-carboxylate is sourced from PubChem (CID 178021233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).