ethyl 2,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

C11H16O3 — CID 13445702

IUPACethyl 2,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1CCC(=O)C(C)=C1C
InChIInChI=1S/C11H16O3/c1-4-14-11(13)9-5-6-10(12)8(3)7(9)2/h9H,4-6H2,1-3H3
InChIKeySPBJLLVIADVTRN-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds2

About ethyl 2,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

ethyl 2,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 13445702) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 2,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID13445702
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 2,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1CCC(=O)C(C)=C1C
InChIInChI=1S/C11H16O3/c1-4-14-11(13)9-5-6-10(12)8(3)7(9)2/h9H,4-6H2,1-3H3
InChIKeySPBJLLVIADVTRN-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 2,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (CID 13445702) is ethyl 2,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 2,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 2,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is CCOC(=O)C1CCC(=O)C(C)=C1C.
What is the InChIKey of ethyl 2,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is SPBJLLVIADVTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-14-11(13)9-5-6-10(12)8(3)7(9)2/h9H,4-6H2,1-3H3.
What are the key properties of ethyl 2,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
ethyl 2,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 13445702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).