ethyl 3-ethyl-2-methyl-4-oxocyclohexene-1-carboxylate

C12H18O3 — CID 139597221

IUPACethyl 3-ethyl-2-methyl-4-oxocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C(CC)C(=O)CC1
InChIInChI=1S/C12H18O3/c1-4-9-8(3)10(6-7-11(9)13)12(14)15-5-2/h9H,4-7H2,1-3H3
InChIKeyTWQIXIZGZKWTIL-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds3

About ethyl 3-ethyl-2-methyl-4-oxocyclohexene-1-carboxylate

ethyl 3-ethyl-2-methyl-4-oxocyclohexene-1-carboxylate (PubChem CID 139597221) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 3-ethyl-2-methyl-4-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-2-methyl-4-oxocyclohexene-1-carboxylate
PubChem CID139597221
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 3-ethyl-2-methyl-4-oxocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C(CC)C(=O)CC1
InChIInChI=1S/C12H18O3/c1-4-9-8(3)10(6-7-11(9)13)12(14)15-5-2/h9H,4-7H2,1-3H3
InChIKeyTWQIXIZGZKWTIL-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-2-methyl-4-oxocyclohexene-1-carboxylate?
The IUPAC name of ethyl 3-ethyl-2-methyl-4-oxocyclohexene-1-carboxylate (CID 139597221) is ethyl 3-ethyl-2-methyl-4-oxocyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-2-methyl-4-oxocyclohexene-1-carboxylate?
The canonical SMILES for ethyl 3-ethyl-2-methyl-4-oxocyclohexene-1-carboxylate is CCOC(=O)C1=C(C)C(CC)C(=O)CC1.
What is the InChIKey of ethyl 3-ethyl-2-methyl-4-oxocyclohexene-1-carboxylate?
The InChIKey is TWQIXIZGZKWTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-9-8(3)10(6-7-11(9)13)12(14)15-5-2/h9H,4-7H2,1-3H3.
What are the key properties of ethyl 3-ethyl-2-methyl-4-oxocyclohexene-1-carboxylate?
ethyl 3-ethyl-2-methyl-4-oxocyclohexene-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-2-methyl-4-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 139597221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).