1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methylpentan-1-one

C16H22O2 — CID 62325780

IUPAC1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methylpentan-1-one
SMILESCC(C)CCC(=O)c1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C16H22O2/c1-11(2)5-7-14(17)12-6-8-15-13(9-12)10-16(3,4)18-15/h6,8-9,11H,5,7,10H2,1-4H3
InChIKeyDDVZWDMEQISAGP-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.02
Rot. Bonds4

About 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methylpentan-1-one

1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methylpentan-1-one (PubChem CID 62325780) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methylpentan-1-one.

Molecular Properties

Compound Name1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methylpentan-1-one
PubChem CID62325780
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methylpentan-1-one
SMILESCC(C)CCC(=O)c1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C16H22O2/c1-11(2)5-7-14(17)12-6-8-15-13(9-12)10-16(3,4)18-15/h6,8-9,11H,5,7,10H2,1-4H3
InChIKeyDDVZWDMEQISAGP-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one
CID 117312423
1-(2,3-dihydro-1-benzofuran-5-yl)-4-methylpentan-1-one
CID 43160511
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,2-trifluoroethanone
CID 81429341
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethanone
CID 141417981
(3,5-difluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone
CID 62325416
4-amino-4-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid
CID 62324698
3-[2-[(2,2-dimethyl-3H-1-benzofuran-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 166422501
(5-chlorothiophen-2-yl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone
CID 63496229
(2,4-dibromophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone
CID 107949853
(5-bromothiophen-3-yl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone
CID 107960010
2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylbutanoic acid
CID 63271115

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methylpentan-1-one?
The IUPAC name of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methylpentan-1-one (CID 62325780) is 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methylpentan-1-one.
What is the SMILES notation for 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methylpentan-1-one?
The canonical SMILES for 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methylpentan-1-one is CC(C)CCC(=O)c1ccc2c(c1)CC(C)(C)O2.
What is the InChIKey of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methylpentan-1-one?
The InChIKey is DDVZWDMEQISAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-11(2)5-7-14(17)12-6-8-15-13(9-12)10-16(3,4)18-15/h6,8-9,11H,5,7,10H2,1-4H3.
What are the key properties of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methylpentan-1-one?
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methylpentan-1-one has a molecular weight of 246.35 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methylpentan-1-one is sourced from PubChem (CID 62325780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).