methyl 4-(2-ethoxy-2-oxoethyl)-2-methylcyclopenta-1,3-diene-1-carboxylate

C12H16O4 — CID 22392049

IUPACmethyl 4-(2-ethoxy-2-oxoethyl)-2-methylcyclopenta-1,3-diene-1-carboxylate
SMILESCCOC(=O)CC1=CC(C)=C(C(=O)OC)C1
InChIInChI=1S/C12H16O4/c1-4-16-11(13)7-9-5-8(2)10(6-9)12(14)15-3/h5H,4,6-7H2,1-3H3
InChIKeyZSDLWIRBTOJDGE-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.76
Rot. Bonds4

About methyl 4-(2-ethoxy-2-oxoethyl)-2-methylcyclopenta-1,3-diene-1-carboxylate

methyl 4-(2-ethoxy-2-oxoethyl)-2-methylcyclopenta-1,3-diene-1-carboxylate (PubChem CID 22392049) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 4-(2-ethoxy-2-oxoethyl)-2-methylcyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-ethoxy-2-oxoethyl)-2-methylcyclopenta-1,3-diene-1-carboxylate
PubChem CID22392049
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 4-(2-ethoxy-2-oxoethyl)-2-methylcyclopenta-1,3-diene-1-carboxylate
SMILESCCOC(=O)CC1=CC(C)=C(C(=O)OC)C1
InChIInChI=1S/C12H16O4/c1-4-16-11(13)7-9-5-8(2)10(6-9)12(14)15-3/h5H,4,6-7H2,1-3H3
InChIKeyZSDLWIRBTOJDGE-UHFFFAOYSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-ethoxy-2-oxoethyl)-2-methylcyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of methyl 4-(2-ethoxy-2-oxoethyl)-2-methylcyclopenta-1,3-diene-1-carboxylate (CID 22392049) is methyl 4-(2-ethoxy-2-oxoethyl)-2-methylcyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 4-(2-ethoxy-2-oxoethyl)-2-methylcyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 4-(2-ethoxy-2-oxoethyl)-2-methylcyclopenta-1,3-diene-1-carboxylate is CCOC(=O)CC1=CC(C)=C(C(=O)OC)C1.
What is the InChIKey of methyl 4-(2-ethoxy-2-oxoethyl)-2-methylcyclopenta-1,3-diene-1-carboxylate?
The InChIKey is ZSDLWIRBTOJDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-16-11(13)7-9-5-8(2)10(6-9)12(14)15-3/h5H,4,6-7H2,1-3H3.
What are the key properties of methyl 4-(2-ethoxy-2-oxoethyl)-2-methylcyclopenta-1,3-diene-1-carboxylate?
methyl 4-(2-ethoxy-2-oxoethyl)-2-methylcyclopenta-1,3-diene-1-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-ethoxy-2-oxoethyl)-2-methylcyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 22392049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).