ethyl 1,2,6,6-tetramethyl-4-oxocyclohex-2-ene-1-carboxylate

C13H20O3 — CID 13149428

IUPACethyl 1,2,6,6-tetramethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(C)C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C13H20O3/c1-6-16-11(15)13(5)9(2)7-10(14)8-12(13,3)4/h7H,6,8H2,1-5H3
InChIKeyLHIAJEXZNURPTM-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds2

About ethyl 1,2,6,6-tetramethyl-4-oxocyclohex-2-ene-1-carboxylate

ethyl 1,2,6,6-tetramethyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 13149428) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 1,2,6,6-tetramethyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,6,6-tetramethyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID13149428
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl 1,2,6,6-tetramethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(C)C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C13H20O3/c1-6-16-11(15)13(5)9(2)7-10(14)8-12(13,3)4/h7H,6,8H2,1-5H3
InChIKeyLHIAJEXZNURPTM-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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 ethyl 1,2,6,6-tetramethyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 1,2,6,6-tetramethyl-4-oxocyclohex-2-ene-1-carboxylate (CID 13149428) is ethyl 1,2,6,6-tetramethyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 1,2,6,6-tetramethyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 1,2,6,6-tetramethyl-4-oxocyclohex-2-ene-1-carboxylate is CCOC(=O)C1(C)C(C)=CC(=O)CC1(C)C.
What is the InChIKey of ethyl 1,2,6,6-tetramethyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is LHIAJEXZNURPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-6-16-11(15)13(5)9(2)7-10(14)8-12(13,3)4/h7H,6,8H2,1-5H3.
What are the key properties of ethyl 1,2,6,6-tetramethyl-4-oxocyclohex-2-ene-1-carboxylate?
ethyl 1,2,6,6-tetramethyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,6,6-tetramethyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 13149428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).