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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Related Compounds

methyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate
CID 24869697
1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
CID 134086921
ethyl 2-(3,5-dioxocyclohepten-1-yl)acetate
CID 44632466
methyl 4-(2-ethoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 15565780
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
ethyl 2-(6-chloro-4-oxo-3H-pyridin-2-yl)acetate
CID 147145011
ethyl 2-(cycloocten-1-yl)acetate
CID 67663931
4-O-ethyl 1-O-methyl butanedioate
CID 522068
methyl 3-(2-ethoxy-2-oxoethyl)-2-methoxybenzoate
CID 164678824
ethyl 2-[(4S)-4-cyclohexylcyclohexen-1-yl]acetate
CID 125480749
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103

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).