methyl 2,3,3,6,6-pentamethyl-4-oxocyclohexene-1-carboxylate

C13H20O3 — CID 71185318

IUPACmethyl 2,3,3,6,6-pentamethyl-4-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C)C(C)(C)C(=O)CC1(C)C
InChIInChI=1S/C13H20O3/c1-8-10(11(15)16-6)12(2,3)7-9(14)13(8,4)5/h7H2,1-6H3
InChIKeyKNWMKHKYSGFQFL-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds1

About methyl 2,3,3,6,6-pentamethyl-4-oxocyclohexene-1-carboxylate

methyl 2,3,3,6,6-pentamethyl-4-oxocyclohexene-1-carboxylate (PubChem CID 71185318) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 2,3,3,6,6-pentamethyl-4-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,3,6,6-pentamethyl-4-oxocyclohexene-1-carboxylate
PubChem CID71185318
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 2,3,3,6,6-pentamethyl-4-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C)C(C)(C)C(=O)CC1(C)C
InChIInChI=1S/C13H20O3/c1-8-10(11(15)16-6)12(2,3)7-9(14)13(8,4)5/h7H2,1-6H3
InChIKeyKNWMKHKYSGFQFL-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,3,6,6-pentamethyl-4-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl 2,3,3,6,6-pentamethyl-4-oxocyclohexene-1-carboxylate (CID 71185318) is methyl 2,3,3,6,6-pentamethyl-4-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2,3,3,6,6-pentamethyl-4-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl 2,3,3,6,6-pentamethyl-4-oxocyclohexene-1-carboxylate is COC(=O)C1=C(C)C(C)(C)C(=O)CC1(C)C.
What is the InChIKey of methyl 2,3,3,6,6-pentamethyl-4-oxocyclohexene-1-carboxylate?
The InChIKey is KNWMKHKYSGFQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-8-10(11(15)16-6)12(2,3)7-9(14)13(8,4)5/h7H2,1-6H3.
What are the key properties of methyl 2,3,3,6,6-pentamethyl-4-oxocyclohexene-1-carboxylate?
methyl 2,3,3,6,6-pentamethyl-4-oxocyclohexene-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,3,6,6-pentamethyl-4-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 71185318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).