ethyl (2E,4E)-5-[(1S,2S)-2-(7-hexyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate

C28H40O3 — CID 10320172

About ethyl (2E,4E)-5-[(1S,2S)-2-(7-hexyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate

ethyl (2E,4E)-5-[(1S,2S)-2-(7-hexyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate (PubChem CID 10320172) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is ethyl (2E,4E)-5-[(1S,2S)-2-(7-hexyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate.

Molecular Properties

• Compound Name: ethyl (2E,4E)-5-[(1S,2S)-2-(7-hexyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
• PubChem CID: 10320172
• Molecular Formula: C28H40O3
• Molecular Weight: 424.63 g/mol
• Exact Mass: 424.30
• IUPAC Name: ethyl (2E,4E)-5-[(1S,2S)-2-(7-hexyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
• SMILES: CCCCCCc1cc([C@@]2(C)C[C@H]2/C=C/C(C)=C/C(=O)OCC)cc2c1OCC2(C)C
• InChI: InChI=1S/C28H40O3/c1-7-9-10-11-12-21-16-23(17-24-26(21)31-19-27(24,4)5)28(6)18-22(28)14-13-20(3)15-25(29)30-8-2/h13-17,22H,7-12,18-19H2,1-6H3/b14-13+,20-15+/t22-,28+/m1/s1
• InChIKey: QPDZJVHULGCFBY-YCPGYQEASA-N
• XLogP: 6.82
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.63
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-[(1S,2S)-2-(7-hexyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate?

The IUPAC name of ethyl (2E,4E)-5-[(1S,2S)-2-(7-hexyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate (CID 10320172) is ethyl (2E,4E)-5-[(1S,2S)-2-(7-hexyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate.

What is the SMILES notation for ethyl (2E,4E)-5-[(1S,2S)-2-(7-hexyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate?

The canonical SMILES for ethyl (2E,4E)-5-[(1S,2S)-2-(7-hexyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate is CCCCCCc1cc([C@@]2(C)C[C@H]2/C=C/C(C)=C/C(=O)OCC)cc2c1OCC2(C)C.

What is the InChIKey of ethyl (2E,4E)-5-[(1S,2S)-2-(7-hexyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate?

The InChIKey is QPDZJVHULGCFBY-YCPGYQEASA-N. The full InChI is InChI=1S/C28H40O3/c1-7-9-10-11-12-21-16-23(17-24-26(21)31-19-27(24,4)5)28(6)18-22(28)14-13-20(3)15-25(29)30-8-2/h13-17,22H,7-12,18-19H2,1-6H3/b14-13+,20-15+/t22-,28+/m1/s1.

What are the key properties of ethyl (2E,4E)-5-[(1S,2S)-2-(7-hexyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate?

ethyl (2E,4E)-5-[(1S,2S)-2-(7-hexyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate has a molecular weight of 424.63 g/mol, XLogP of 6.82, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4E)-5-[(1S,2S)-2-(7-hexyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 10320172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).