3-methyl-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)butan-1-one

C14H18O2 — CID 165456674

IUPAC3-methyl-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)butan-1-one
SMILESCc1ccc2c(c1)CC(C(=O)CC(C)C)O2
InChIInChI=1S/C14H18O2/c1-9(2)6-12(15)14-8-11-7-10(3)4-5-13(11)16-14/h4-5,7,9,14H,6,8H2,1-3H3
InChIKeyOJPJAFTZNJZFJS-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.91
Rot. Bonds3

About 3-methyl-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)butan-1-one

3-methyl-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)butan-1-one (PubChem CID 165456674) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-methyl-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)butan-1-one
PubChem CID165456674
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name3-methyl-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)butan-1-one
SMILESCc1ccc2c(c1)CC(C(=O)CC(C)C)O2
InChIInChI=1S/C14H18O2/c1-9(2)6-12(15)14-8-11-7-10(3)4-5-13(11)16-14/h4-5,7,9,14H,6,8H2,1-3H3
InChIKeyOJPJAFTZNJZFJS-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)propanoic acid
CID 66360254
ethane;1-(6-methyl-3,4-dihydro-2H-chromen-2-yl)propan-1-one
CID 143613083
(2S)-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 94865790
3-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)propanoic acid
CID 66360253
5-bromo-2,3-dihydro-1-benzofuran-2-carboxamide
CID 130734966
2,5-dimethyl-2,3-dihydro-1-benzofuran;ethane;propane
CID 145338242
2-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethanol
CID 117200722
3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]propanamide
CID 66361152
5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42920084
4-methyl-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)pentan-2-amine
CID 66394102
4-methyl-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-2-ol
CID 66360465
3-methyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-1-ol
CID 66393909

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)butan-1-one (CID 165456674) is 3-methyl-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)butan-1-one is Cc1ccc2c(c1)CC(C(=O)CC(C)C)O2.
What is the InChIKey of 3-methyl-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)butan-1-one?
The InChIKey is OJPJAFTZNJZFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-9(2)6-12(15)14-8-11-7-10(3)4-5-13(11)16-14/h4-5,7,9,14H,6,8H2,1-3H3.
What are the key properties of 3-methyl-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)butan-1-one?
3-methyl-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)butan-1-one has a molecular weight of 218.30 g/mol, XLogP of 2.91, 3 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-2,3-dihydro-1-benzofuran-2-yl)butan-1-one is sourced from PubChem (CID 165456674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).