1-(5-methyl-1-benzofuran-2-yl)hexan-1-one

C15H18O2 — CID 115808102

IUPAC1-(5-methyl-1-benzofuran-2-yl)hexan-1-one
SMILESCCCCCC(=O)c1cc2cc(C)ccc2o1
InChIInChI=1S/C15H18O2/c1-3-4-5-6-13(16)15-10-12-9-11(2)7-8-14(12)17-15/h7-10H,3-6H2,1-2H3
InChIKeyPFSQDZICNGMRPZ-UHFFFAOYSA-N
MW230.31 g/mol
LogP4.50
Rot. Bonds5

About 1-(5-methyl-1-benzofuran-2-yl)hexan-1-one

1-(5-methyl-1-benzofuran-2-yl)hexan-1-one (PubChem CID 115808102) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-(5-methyl-1-benzofuran-2-yl)hexan-1-one.

Molecular Properties

Compound Name1-(5-methyl-1-benzofuran-2-yl)hexan-1-one
PubChem CID115808102
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name1-(5-methyl-1-benzofuran-2-yl)hexan-1-one
SMILESCCCCCC(=O)c1cc2cc(C)ccc2o1
InChIInChI=1S/C15H18O2/c1-3-4-5-6-13(16)15-10-12-9-11(2)7-8-14(12)17-15/h7-10H,3-6H2,1-2H3
InChIKeyPFSQDZICNGMRPZ-UHFFFAOYSA-N
XLogP4.50
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 54.50
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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Related Compounds

5-amino-1-(5-methyl-1-benzofuran-2-yl)hexan-1-one
CID 114737355
3-ethoxy-1-(5-methyl-1-benzofuran-2-yl)propan-1-one
CID 105131900
1-(5-methyl-1-benzofuran-2-yl)-2-(propylamino)ethanone
CID 114736423
3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
CID 115808089
1-(5-bromo-1-benzofuran-2-yl)octane-1,3-dione
CID 43321144
1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 15549614
N,5-dimethyl-N-propyl-1-benzofuran-2-carboxamide
CID 177170487
3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
CID 115808081
2-(2-ethyl-1,2,4-triazol-3-yl)-1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 105111398
1-(5-methyl-1-benzofuran-2-yl)-2-(5-methyl-2-pyridinyl)ethanone
CID 66448685
4-amino-1-(5-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736251
2-(4-bromothiophen-2-yl)-1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 105092387

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1-benzofuran-2-yl)hexan-1-one?
The IUPAC name of 1-(5-methyl-1-benzofuran-2-yl)hexan-1-one (CID 115808102) is 1-(5-methyl-1-benzofuran-2-yl)hexan-1-one.
What is the SMILES notation for 1-(5-methyl-1-benzofuran-2-yl)hexan-1-one?
The canonical SMILES for 1-(5-methyl-1-benzofuran-2-yl)hexan-1-one is CCCCCC(=O)c1cc2cc(C)ccc2o1.
What is the InChIKey of 1-(5-methyl-1-benzofuran-2-yl)hexan-1-one?
The InChIKey is PFSQDZICNGMRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-3-4-5-6-13(16)15-10-12-9-11(2)7-8-14(12)17-15/h7-10H,3-6H2,1-2H3.
What are the key properties of 1-(5-methyl-1-benzofuran-2-yl)hexan-1-one?
1-(5-methyl-1-benzofuran-2-yl)hexan-1-one has a molecular weight of 230.31 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1-benzofuran-2-yl)hexan-1-one is sourced from PubChem (CID 115808102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).