methyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate

C11H16O3 — CID 5324004

IUPACmethyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C)C(C)(C)CCC1=O
InChIInChI=1S/C11H16O3/c1-7-9(10(13)14-4)8(12)5-6-11(7,2)3/h5-6H2,1-4H3
InChIKeyLBLCIFBDPASJDL-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds1

About methyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate

methyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate (PubChem CID 5324004) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate
PubChem CID5324004
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C)C(C)(C)CCC1=O
InChIInChI=1S/C11H16O3/c1-7-9(10(13)14-4)8(12)5-6-11(7,2)3/h5-6H2,1-4H3
InChIKeyLBLCIFBDPASJDL-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate (CID 5324004) is methyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate is COC(=O)C1=C(C)C(C)(C)CCC1=O.
What is the InChIKey of methyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate?
The InChIKey is LBLCIFBDPASJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-9(10(13)14-4)8(12)5-6-11(7,2)3/h5-6H2,1-4H3.
What are the key properties of methyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate?
methyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 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-trimethyl-6-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 5324004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).