(2-methyl-1-phenylhex-1-en-4-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C23H28O2 — CID 70571331

About (2-methyl-1-phenylhex-1-en-4-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

(2-methyl-1-phenylhex-1-en-4-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 70571331) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (2-methyl-1-phenylhex-1-en-4-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: (2-methyl-1-phenylhex-1-en-4-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
• PubChem CID: 70571331
• Molecular Formula: C23H28O2
• Molecular Weight: 336.48 g/mol
• Exact Mass: 336.21
• IUPAC Name: (2-methyl-1-phenylhex-1-en-4-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
• SMILES: CC#CC(OC(=O)C1C(C=C(C)C)C1(C)C)C(C)=Cc1ccccc1
• InChI: InChI=1S/C23H28O2/c1-7-11-20(17(4)15-18-12-9-8-10-13-18)25-22(24)21-19(14-16(2)3)23(21,5)6/h8-10,12-15,19-21H,1-6H3
• InChIKey: CJFDXIOMMJXZAY-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	336.48
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-phenylhex-1-en-4-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?

The IUPAC name of (2-methyl-1-phenylhex-1-en-4-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 70571331) is (2-methyl-1-phenylhex-1-en-4-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

What is the SMILES notation for (2-methyl-1-phenylhex-1-en-4-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?

The canonical SMILES for (2-methyl-1-phenylhex-1-en-4-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is CC#CC(OC(=O)C1C(C=C(C)C)C1(C)C)C(C)=Cc1ccccc1.

What is the InChIKey of (2-methyl-1-phenylhex-1-en-4-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?

The InChIKey is CJFDXIOMMJXZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O2/c1-7-11-20(17(4)15-18-12-9-8-10-13-18)25-22(24)21-19(14-16(2)3)23(21,5)6/h8-10,12-15,19-21H,1-6H3.

What are the key properties of (2-methyl-1-phenylhex-1-en-4-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?

(2-methyl-1-phenylhex-1-en-4-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 336.48 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-1-phenylhex-1-en-4-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 70571331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).