1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-one

C20H30O2 — CID 10494600

IUPAC1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-one
SMILESCCCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C20H30O2/c1-7-8-9-10-17(21)14-11-15(19(2,3)4)18-16(12-14)20(5,6)13-22-18/h11-12H,7-10,13H2,1-6H3
InChIKeyWLHKECSKEZIEND-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.42
Rot. Bonds5

About 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-one

1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-one (PubChem CID 10494600) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-one.

Molecular Properties

Compound Name1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-one
PubChem CID10494600
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-one
SMILESCCCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C20H30O2/c1-7-8-9-10-17(21)14-11-15(19(2,3)4)18-16(12-14)20(5,6)13-22-18/h11-12H,7-10,13H2,1-6H3
InChIKeyWLHKECSKEZIEND-UHFFFAOYSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-one?
The IUPAC name of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-one (CID 10494600) is 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-one.
What is the SMILES notation for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-one?
The canonical SMILES for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-one is CCCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2.
What is the InChIKey of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-one?
The InChIKey is WLHKECSKEZIEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-7-8-9-10-17(21)14-11-15(19(2,3)4)18-16(12-14)20(5,6)13-22-18/h11-12H,7-10,13H2,1-6H3.
What are the key properties of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-one?
1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-one has a molecular weight of 302.46 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-one is sourced from PubChem (CID 10494600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).