3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one

C17H22O2 — CID 115808081

IUPAC3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
SMILESCc1ccc2oc(C(=O)CC(C)C(C)(C)C)cc2c1
InChIInChI=1S/C17H22O2/c1-11-6-7-15-13(8-11)10-16(19-15)14(18)9-12(2)17(3,4)5/h6-8,10,12H,9H2,1-5H3
InChIKeyCPFRXZJHOMYXSA-UHFFFAOYSA-N
MW258.36 g/mol
LogP5.00
Rot. Bonds3

About 3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one

3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one (PubChem CID 115808081) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one.

Molecular Properties

Compound Name3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
PubChem CID115808081
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
SMILESCc1ccc2oc(C(=O)CC(C)C(C)(C)C)cc2c1
InChIInChI=1S/C17H22O2/c1-11-6-7-15-13(8-11)10-16(19-15)14(18)9-12(2)17(3,4)5/h6-8,10,12H,9H2,1-5H3
InChIKeyCPFRXZJHOMYXSA-UHFFFAOYSA-N
XLogP5.00
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
CID 115808089
5-amino-1-(5-methyl-1-benzofuran-2-yl)hexan-1-one
CID 114737355
N-(1-amino-4,4-dimethylpentan-3-yl)-5-methyl-1-benzofuran-2-carboxamide
CID 106357184
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
1-(5-methyl-1-benzofuran-2-yl)hexan-1-one
CID 115808102
1-(5-methyl-1-benzofuran-2-yl)-2-(propylamino)ethanone
CID 114736423
N-(1,3-dihydroxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide
CID 65314853
N-(2-hydroxypropyl)-N,5-dimethyl-1-benzofuran-2-carboxamide
CID 62335366
2-(4-bromophenyl)sulfanyl-1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 114725515
1-(2,4-dimethylphenyl)-3,4,4-trimethylpentan-1-one
CID 55262245
N-(1-amino-1-sulfanylidenepropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide
CID 55012612

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one?
The IUPAC name of 3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one (CID 115808081) is 3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one.
What is the SMILES notation for 3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one?
The canonical SMILES for 3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one is Cc1ccc2oc(C(=O)CC(C)C(C)(C)C)cc2c1.
What is the InChIKey of 3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one?
The InChIKey is CPFRXZJHOMYXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-11-6-7-15-13(8-11)10-16(19-15)14(18)9-12(2)17(3,4)5/h6-8,10,12H,9H2,1-5H3.
What are the key properties of 3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one?
3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one has a molecular weight of 258.36 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one is sourced from PubChem (CID 115808081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).