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

C26H36O3 — CID 10092175

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

ethyl (2E,4E)-5-[(1S,2S)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate (PubChem CID 10092175) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is ethyl (2E,4E)-5-[(1S,2S)-2-(7-tert-butyl-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-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
• PubChem CID: 10092175
• Molecular Formula: C26H36O3
• Molecular Weight: 396.57 g/mol
• Exact Mass: 396.27
• IUPAC Name: ethyl (2E,4E)-5-[(1S,2S)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
• SMILES: CCOC(=O)/C=C(C)/C=C/[C@@H]1C[C@]1(C)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
• InChI: InChI=1S/C26H36O3/c1-9-28-22(27)12-17(2)10-11-18-15-26(18,8)19-13-20(24(3,4)5)23-21(14-19)25(6,7)16-29-23/h10-14,18H,9,15-16H2,1-8H3/b11-10+,17-12+/t18-,26+/m1/s1
• InChIKey: XRJDWAVRFAPTRH-IKJMGXOLSA-N
• XLogP: 6.00
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.57
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-tert-butyl-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-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate (CID 10092175) is ethyl (2E,4E)-5-[(1S,2S)-2-(7-tert-butyl-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-tert-butyl-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-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate is CCOC(=O)/C=C(C)/C=C/[C@@H]1C[C@]1(C)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2.

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

The InChIKey is XRJDWAVRFAPTRH-IKJMGXOLSA-N. The full InChI is InChI=1S/C26H36O3/c1-9-28-22(27)12-17(2)10-11-18-15-26(18,8)19-13-20(24(3,4)5)23-21(14-19)25(6,7)16-29-23/h10-14,18H,9,15-16H2,1-8H3/b11-10+,17-12+/t18-,26+/m1/s1.

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

ethyl (2E,4E)-5-[(1S,2S)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate has a molecular weight of 396.57 g/mol, XLogP of 6.00, 5 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-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 10092175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).