methyl 2,3,3,5,6,6-hexamethyl-4-oxocyclohexene-1-carboxylate

C14H22O3 — CID 71185284

IUPACmethyl 2,3,3,5,6,6-hexamethyl-4-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C)C(C)(C)C(=O)C(C)C1(C)C
InChIInChI=1S/C14H22O3/c1-8-10(12(16)17-7)13(3,4)9(2)11(15)14(8,5)6/h9H,1-7H3
InChIKeyZDFCZPMCHNGUEW-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.75
Rot. Bonds1

About methyl 2,3,3,5,6,6-hexamethyl-4-oxocyclohexene-1-carboxylate

methyl 2,3,3,5,6,6-hexamethyl-4-oxocyclohexene-1-carboxylate (PubChem CID 71185284) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 2,3,3,5,6,6-hexamethyl-4-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,3,5,6,6-hexamethyl-4-oxocyclohexene-1-carboxylate
PubChem CID71185284
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl 2,3,3,5,6,6-hexamethyl-4-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C)C(C)(C)C(=O)C(C)C1(C)C
InChIInChI=1S/C14H22O3/c1-8-10(12(16)17-7)13(3,4)9(2)11(15)14(8,5)6/h9H,1-7H3
InChIKeyZDFCZPMCHNGUEW-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,3,5,6,6-hexamethyl-4-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl 2,3,3,5,6,6-hexamethyl-4-oxocyclohexene-1-carboxylate (CID 71185284) is methyl 2,3,3,5,6,6-hexamethyl-4-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2,3,3,5,6,6-hexamethyl-4-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl 2,3,3,5,6,6-hexamethyl-4-oxocyclohexene-1-carboxylate is COC(=O)C1=C(C)C(C)(C)C(=O)C(C)C1(C)C.
What is the InChIKey of methyl 2,3,3,5,6,6-hexamethyl-4-oxocyclohexene-1-carboxylate?
The InChIKey is ZDFCZPMCHNGUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-8-10(12(16)17-7)13(3,4)9(2)11(15)14(8,5)6/h9H,1-7H3.
What are the key properties of methyl 2,3,3,5,6,6-hexamethyl-4-oxocyclohexene-1-carboxylate?
methyl 2,3,3,5,6,6-hexamethyl-4-oxocyclohexene-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,3,5,6,6-hexamethyl-4-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 71185284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).