[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-[(1E)-2-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate

C22H28O3 — CID 102518357

About [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-[(1E)-2-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate

[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-[(1E)-2-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate (PubChem CID 102518357) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-[(1E)-2-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-[(1E)-2-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate
• PubChem CID: 102518357
• Molecular Formula: C22H28O3
• Molecular Weight: 340.46 g/mol
• Exact Mass: 340.20
• IUPAC Name: [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-[(1E)-2-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate
• SMILES: C=C/C=C/CC1=C(C)C(OC(=O)C2C(/C=C(\C)C=C)C2(C)C)CC1=O
• InChI: InChI=1S/C22H28O3/c1-7-9-10-11-16-15(4)19(13-18(16)23)25-21(24)20-17(22(20,5)6)12-14(3)8-2/h7-10,12,17,19-20H,1-2,11,13H2,3-6H3/b10-9+,14-12+
• InChIKey: JHISVTSSKFTWQB-MSEVIDPPSA-N
• XLogP: 4.72
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.46
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-[(1E)-2-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate?

The IUPAC name of [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-[(1E)-2-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate (CID 102518357) is [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-[(1E)-2-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate.

What is the SMILES notation for [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-[(1E)-2-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate?

The canonical SMILES for [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-[(1E)-2-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate is C=C/C=C/CC1=C(C)C(OC(=O)C2C(/C=C(\C)C=C)C2(C)C)CC1=O.

What is the InChIKey of [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-[(1E)-2-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate?

The InChIKey is JHISVTSSKFTWQB-MSEVIDPPSA-N. The full InChI is InChI=1S/C22H28O3/c1-7-9-10-11-16-15(4)19(13-18(16)23)25-21(24)20-17(22(20,5)6)12-14(3)8-2/h7-10,12,17,19-20H,1-2,11,13H2,3-6H3/b10-9+,14-12+.

What are the key properties of [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-[(1E)-2-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate?

[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-[(1E)-2-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate has a molecular weight of 340.46 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-[(1E)-2-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 102518357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).