methyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate

C12H18O4 — CID 24869697

IUPACmethyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate
SMILESCCOC(=O)CC1=C(C(=O)OC)CCCC1
InChIInChI=1S/C12H18O4/c1-3-16-11(13)8-9-6-4-5-7-10(9)12(14)15-2/h3-8H2,1-2H3
InChIKeyIDZAPIRIZYBGCU-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.98
Rot. Bonds4

About methyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate

methyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate (PubChem CID 24869697) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate
PubChem CID24869697
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate
SMILESCCOC(=O)CC1=C(C(=O)OC)CCCC1
InChIInChI=1S/C12H18O4/c1-3-16-11(13)8-9-6-4-5-7-10(9)12(14)15-2/h3-8H2,1-2H3
InChIKeyIDZAPIRIZYBGCU-UHFFFAOYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate?
The IUPAC name of methyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate (CID 24869697) is methyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate is CCOC(=O)CC1=C(C(=O)OC)CCCC1.
What is the InChIKey of methyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate?
The InChIKey is IDZAPIRIZYBGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-16-11(13)8-9-6-4-5-7-10(9)12(14)15-2/h3-8H2,1-2H3.
What are the key properties of methyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate?
methyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 24869697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).