3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one

C15H18O2 — CID 115808089

IUPAC3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
SMILESCCC(C)CC(=O)c1cc2cc(C)ccc2o1
InChIInChI=1S/C15H18O2/c1-4-10(2)8-13(16)15-9-12-7-11(3)5-6-14(12)17-15/h5-7,9-10H,4,8H2,1-3H3
InChIKeySHIBTZGYNUVSAM-UHFFFAOYSA-N
MW230.31 g/mol
LogP4.36
Rot. Bonds4

About 3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one

3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one (PubChem CID 115808089) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one.

Molecular Properties

Compound Name3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
PubChem CID115808089
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
SMILESCCC(C)CC(=O)c1cc2cc(C)ccc2o1
InChIInChI=1S/C15H18O2/c1-4-10(2)8-13(16)15-9-12-7-11(3)5-6-14(12)17-15/h5-7,9-10H,4,8H2,1-3H3
InChIKeySHIBTZGYNUVSAM-UHFFFAOYSA-N
XLogP4.36
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
CID 115808081
5-amino-1-(5-methyl-1-benzofuran-2-yl)hexan-1-one
CID 114737355
1-(5-methyl-1-benzofuran-2-yl)hexan-1-one
CID 115808102
1-(5-methyl-1-benzofuran-2-yl)-2-(propylamino)ethanone
CID 114736423
4-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-one
CID 114737094
3-ethoxy-1-(5-methyl-1-benzofuran-2-yl)propan-1-one
CID 105131900
1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 15549614
4-amino-2-methyl-1-(5-methyl-1-benzofuran-2-yl)butan-1-one
CID 114737056
N-(2-aminobutyl)-5-methyl-1-benzofuran-2-carboxamide
CID 63731357
N-(2-hydroxypropyl)-N,5-dimethyl-1-benzofuran-2-carboxamide
CID 62335366
1-(5-methyl-1-benzofuran-2-yl)prop-2-yn-1-one
CID 105108138
5-methyl-N-(2-methylpropoxy)-1-benzofuran-2-carboxamide
CID 115409727

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one?
The IUPAC name of 3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one (CID 115808089) is 3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one.
What is the SMILES notation for 3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one?
The canonical SMILES for 3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one is CCC(C)CC(=O)c1cc2cc(C)ccc2o1.
What is the InChIKey of 3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one?
The InChIKey is SHIBTZGYNUVSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-4-10(2)8-13(16)15-9-12-7-11(3)5-6-14(12)17-15/h5-7,9-10H,4,8H2,1-3H3.
What are the key properties of 3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one?
3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one has a molecular weight of 230.31 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one is sourced from PubChem (CID 115808089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).