2,2-dimethyl-5-prop-2-enyl-3H-1-benzofuran

C13H16O — CID 165448180

IUPAC2,2-dimethyl-5-prop-2-enyl-3H-1-benzofuran
SMILESC=CCc1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C13H16O/c1-4-5-10-6-7-12-11(8-10)9-13(2,3)14-12/h4,6-8H,1,5,9H2,2-3H3
InChIKeyJSZLEVKGETUYQQ-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.13
Rot. Bonds2

About 2,2-dimethyl-5-prop-2-enyl-3H-1-benzofuran

2,2-dimethyl-5-prop-2-enyl-3H-1-benzofuran (PubChem CID 165448180) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 2,2-dimethyl-5-prop-2-enyl-3H-1-benzofuran.

Molecular Properties

Compound Name2,2-dimethyl-5-prop-2-enyl-3H-1-benzofuran
PubChem CID165448180
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name2,2-dimethyl-5-prop-2-enyl-3H-1-benzofuran
SMILESC=CCc1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C13H16O/c1-4-5-10-6-7-12-11(8-10)9-13(2,3)14-12/h4,6-8H,1,5,9H2,2-3H3
InChIKeyJSZLEVKGETUYQQ-UHFFFAOYSA-N
XLogP3.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-en-2-amine
CID 113254593
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]hydroxylamine
CID 82684913
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylpropan-2-amine
CID 63270797
5-(2,2-dimethyl-3H-1-benzofuran-5-yl)pentan-1-amine
CID 65305870
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
CID 63270798
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanamine
CID 119122037
2-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]prop-2-en-1-amine
CID 115645149
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,2,2-trifluoroethanamine
CID 63270799
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylsulfanylethanamine
CID 63378459
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylbutan-2-amine
CID 55168156
1-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)phenyl]-N-methylmethanamine
CID 62325434
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methylpyrazol-3-amine
CID 55168343

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-prop-2-enyl-3H-1-benzofuran?
The IUPAC name of 2,2-dimethyl-5-prop-2-enyl-3H-1-benzofuran (CID 165448180) is 2,2-dimethyl-5-prop-2-enyl-3H-1-benzofuran.
What is the SMILES notation for 2,2-dimethyl-5-prop-2-enyl-3H-1-benzofuran?
The canonical SMILES for 2,2-dimethyl-5-prop-2-enyl-3H-1-benzofuran is C=CCc1ccc2c(c1)CC(C)(C)O2.
What is the InChIKey of 2,2-dimethyl-5-prop-2-enyl-3H-1-benzofuran?
The InChIKey is JSZLEVKGETUYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-4-5-10-6-7-12-11(8-10)9-13(2,3)14-12/h4,6-8H,1,5,9H2,2-3H3.
What are the key properties of 2,2-dimethyl-5-prop-2-enyl-3H-1-benzofuran?
2,2-dimethyl-5-prop-2-enyl-3H-1-benzofuran has a molecular weight of 188.27 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-prop-2-enyl-3H-1-benzofuran is sourced from PubChem (CID 165448180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).