Methyl 2-(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl)acetate

C₁₁H₁₆O₃ — CID 134973664

About Methyl 2-(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl)acetate

Methyl 2-(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl)acetate (PubChem CID 134973664) has the molecular formula C₁₁H₁₆O₃ and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 2-(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl)acetate.

Molecular Properties

• Compound Name: Methyl 2-(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl)acetate
• PubChem CID: 134973664
• Molecular Formula: C₁₁H₁₆O₃
• Molecular Weight: 196.25 g/mol
• Exact Mass: 196.11
• IUPAC Name: methyl 2-(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl)acetate
• SMILES: COC(=O)CC1(C)CC(C)=C(C)C1=O
• InChI: InChI=1S/C11H16O3/c1-7-5-11(3,6-9(12)14-4)10(13)8(7)2/h5-6H2,1-4H3
• InChIKey: ITGXANUEJACWRG-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	196.25
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Methyl 2-(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl)acetate?

The IUPAC name of Methyl 2-(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl)acetate (CID 134973664) is methyl 2-(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl)acetate.

What is the SMILES notation for Methyl 2-(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl)acetate?

The canonical SMILES for Methyl 2-(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl)acetate is COC(=O)CC1(C)CC(C)=C(C)C1=O.

What is the InChIKey of Methyl 2-(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl)acetate?

The InChIKey is ITGXANUEJACWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-5-11(3,6-9(12)14-4)10(13)8(7)2/h5-6H2,1-4H3.

What are the key properties of Methyl 2-(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl)acetate?

Methyl 2-(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl)acetate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl)acetate is sourced from PubChem (CID 134973664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134973664 — identifiers, structure, computed properties (public domain)

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