ethyl 2-(3-ethoxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate

C12H18O4 — CID 142858341

IUPACethyl 2-(3-ethoxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate
SMILESCCOC(=O)CC1CC(C)=C(OCC)C1=O
InChIInChI=1S/C12H18O4/c1-4-15-10(13)7-9-6-8(3)12(11(9)14)16-5-2/h9H,4-7H2,1-3H3
InChIKeyNVZCSJZAMROVPY-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds5

About ethyl 2-(3-ethoxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate

ethyl 2-(3-ethoxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate (PubChem CID 142858341) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl 2-(3-ethoxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-ethoxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate
PubChem CID142858341
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl 2-(3-ethoxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate
SMILESCCOC(=O)CC1CC(C)=C(OCC)C1=O
InChIInChI=1S/C12H18O4/c1-4-15-10(13)7-9-6-8(3)12(11(9)14)16-5-2/h9H,4-7H2,1-3H3
InChIKeyNVZCSJZAMROVPY-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethoxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate?
The IUPAC name of ethyl 2-(3-ethoxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate (CID 142858341) is ethyl 2-(3-ethoxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-ethoxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-ethoxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate is CCOC(=O)CC1CC(C)=C(OCC)C1=O.
What is the InChIKey of ethyl 2-(3-ethoxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate?
The InChIKey is NVZCSJZAMROVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-15-10(13)7-9-6-8(3)12(11(9)14)16-5-2/h9H,4-7H2,1-3H3.
What are the key properties of ethyl 2-(3-ethoxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate?
ethyl 2-(3-ethoxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethoxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate is sourced from PubChem (CID 142858341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).