Tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate

C₁₈H₂₄O₄ — CID 162148051

About Tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate

Tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate (PubChem CID 162148051) has the molecular formula C₁₈H₂₄O₄ and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate.

Molecular Properties

• Compound Name: Tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate
• PubChem CID: 162148051
• Molecular Formula: C₁₈H₂₄O₄
• Molecular Weight: 304.39 g/mol
• Exact Mass: 304.17
• IUPAC Name: tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate
• SMILES: CC(C)(C)OC(=O)CCCCC(=O)c1ccc2c(c1)OCC2
• InChI: InChI=1S/C18H24O4/c1-18(2,3)22-17(20)7-5-4-6-15(19)14-9-8-13-10-11-21-16(13)12-14/h8-9,12H,4-7,10-11H2,1-3H3
• InChIKey: ZKVFHKQYJKSIFB-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.39
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate?

The IUPAC name of Tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate (CID 162148051) is tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate.

What is the SMILES notation for Tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate?

The canonical SMILES for Tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate is CC(C)(C)OC(=O)CCCCC(=O)c1ccc2c(c1)OCC2.

What is the InChIKey of Tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate?

The InChIKey is ZKVFHKQYJKSIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-18(2,3)22-17(20)7-5-4-6-15(19)14-9-8-13-10-11-21-16(13)12-14/h8-9,12H,4-7,10-11H2,1-3H3.

What are the key properties of Tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate?

Tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate has a molecular weight of 304.39 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate is sourced from PubChem (CID 162148051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162148051 — identifiers, structure, computed properties (public domain)

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