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

C20H26O2 — CID 15153337

IUPAC1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hex-5-yn-1-one
SMILESC#CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C20H26O2/c1-7-8-9-10-17(21)14-11-15(19(2,3)4)18-16(12-14)20(5,6)13-22-18/h1,11-12H,8-10,13H2,2-6H3
InChIKeyLMLIBGCGVNECIP-UHFFFAOYSA-N
MW298.43 g/mol
LogP4.64
Rot. Bonds4

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

1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hex-5-yn-1-one (PubChem CID 15153337) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hex-5-yn-1-one.

Molecular Properties

Compound Name1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hex-5-yn-1-one
PubChem CID15153337
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hex-5-yn-1-one
SMILESC#CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C20H26O2/c1-7-8-9-10-17(21)14-11-15(19(2,3)4)18-16(12-14)20(5,6)13-22-18/h1,11-12H,8-10,13H2,2-6H3
InChIKeyLMLIBGCGVNECIP-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hex-5-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(R)-Bitalin A
CID 12414277
1-(4-((3-Methylphenyl)methoxy)phenyl)ethan-1-one
CID 5200303
4-[2-(3,3-Dimethyl-2,3-dihydro-benzofuran-5-yl)-propenyl]-benzoic acid methyl ester
CID 13833726
Tremetone
CID 78673
Ethanone, 1-[2,3-dihydro-2-(1-methylethenyl)-5-benzofuranyl]-
CID 317196
1-(2-Methyl-2,3-dihydro-1-benzofuran-5-yl)ethan-1-one
CID 42799
1-(2,3-Dihydro-5-benzofuranyl)ethanone
CID 145220
2,3-Dihydrobenzofuran-5-carboxaldehyde
CID 735901
3',5'-Dimethyl-4'-methoxyacetophenone
CID 2758572
Pgv-20229
CID 9861661
1-(7-Tert-butyl-3,3-dimethyl-2,3-dihydrobenzo[b]furan-5-yl)-3-chloro-3-methylbutan-1-one
CID 10381501
1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofuran-5-yl)-pentan-1-one
CID 10493616

Frequently Asked Questions

What is the IUPAC name of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hex-5-yn-1-one?
The IUPAC name of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hex-5-yn-1-one (CID 15153337) is 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hex-5-yn-1-one.
What is the SMILES notation for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hex-5-yn-1-one?
The canonical SMILES for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hex-5-yn-1-one is C#CCCCC(=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)hex-5-yn-1-one?
The InChIKey is LMLIBGCGVNECIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2/c1-7-8-9-10-17(21)14-11-15(19(2,3)4)18-16(12-14)20(5,6)13-22-18/h1,11-12H,8-10,13H2,2-6H3.
What are the key properties of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hex-5-yn-1-one?
1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)hex-5-yn-1-one has a molecular weight of 298.43 g/mol, XLogP of 4.64, 4 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)hex-5-yn-1-one is sourced from PubChem (CID 15153337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).