Diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate

C₁₇H₂₄O₅ — CID 162405014

About Diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate

Diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate (PubChem CID 162405014) has the molecular formula C₁₇H₂₄O₅ and a molecular weight of 308.37 g/mol. Its IUPAC name is diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

• Compound Name: Diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate
• PubChem CID: 162405014
• Molecular Formula: C₁₇H₂₄O₅
• Molecular Weight: 308.37 g/mol
• Exact Mass: 308.16
• IUPAC Name: diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate
• SMILES: CCOC(=O)C1(C(=O)OCC)CC1(C)[C@@H]1CC=C(C)C(=O)C1
• InChI: InChI=1S/C17H24O5/c1-5-21-14(19)17(15(20)22-6-2)10-16(17,4)12-8-7-11(3)13(18)9-12/h7,12H,5-6,8-10H2,1-4H3/t12-,16?/m1/s1
• InChIKey: PTAGPPMFFISTJM-ZGTOLYCTSA-N
• XLogP: 2.43
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.37
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate?

The IUPAC name of Diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate (CID 162405014) is diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate.

What is the SMILES notation for Diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate?

The canonical SMILES for Diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC1(C)[C@@H]1CC=C(C)C(=O)C1.

What is the InChIKey of Diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate?

The InChIKey is PTAGPPMFFISTJM-ZGTOLYCTSA-N. The full InChI is InChI=1S/C17H24O5/c1-5-21-14(19)17(15(20)22-6-2)10-16(17,4)12-8-7-11(3)13(18)9-12/h7,12H,5-6,8-10H2,1-4H3/t12-,16?/m1/s1.

What are the key properties of Diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate?

Diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate has a molecular weight of 308.37 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 162405014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162405014 — identifiers, structure, computed properties (public domain)

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