5-(1-chloro-3,3-dimethylbutyl)-3,3-dimethyl-2H-1-benzofuran

C16H23ClO — CID 107294244

IUPAC5-(1-chloro-3,3-dimethylbutyl)-3,3-dimethyl-2H-1-benzofuran
SMILESCC(C)(C)CC(Cl)c1ccc2c(c1)C(C)(C)CO2
InChIInChI=1S/C16H23ClO/c1-15(2,3)9-13(17)11-6-7-14-12(8-11)16(4,5)10-18-14/h6-8,13H,9-10H2,1-5H3
InChIKeyDZPVPTQGQRXWMJ-UHFFFAOYSA-N
MW266.81 g/mol
LogP5.07
Rot. Bonds2

About 5-(1-chloro-3,3-dimethylbutyl)-3,3-dimethyl-2H-1-benzofuran

5-(1-chloro-3,3-dimethylbutyl)-3,3-dimethyl-2H-1-benzofuran (PubChem CID 107294244) has the molecular formula C16H23ClO and a molecular weight of 266.81 g/mol. Its IUPAC name is 5-(1-chloro-3,3-dimethylbutyl)-3,3-dimethyl-2H-1-benzofuran.

Molecular Properties

Compound Name5-(1-chloro-3,3-dimethylbutyl)-3,3-dimethyl-2H-1-benzofuran
PubChem CID107294244
Molecular FormulaC16H23ClO
Molecular Weight266.81 g/mol
Exact Mass266.14
IUPAC Name5-(1-chloro-3,3-dimethylbutyl)-3,3-dimethyl-2H-1-benzofuran
SMILESCC(C)(C)CC(Cl)c1ccc2c(c1)C(C)(C)CO2
InChIInChI=1S/C16H23ClO/c1-15(2,3)9-13(17)11-6-7-14-12(8-11)16(4,5)10-18-14/h6-8,13H,9-10H2,1-5H3
InChIKeyDZPVPTQGQRXWMJ-UHFFFAOYSA-N
XLogP5.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.81
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(1-chloro-2-cycloheptylethyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294337
5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294225
5-[chloro-(3,5-dichlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294269
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)propan-1-amine
CID 107293478
5-[chloro-(3-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294378
5-[chloro-(2-methylcyclopropyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294248
5-(1-bromo-2-methylpropyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294445
5-[chloro(thiophen-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294360
5-[chloro-(2,5-dichlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294266
5-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107992313
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N,3-dimethylpentan-1-amine
CID 107293609
5-[chloro(oxolan-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294309

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloro-3,3-dimethylbutyl)-3,3-dimethyl-2H-1-benzofuran?
The IUPAC name of 5-(1-chloro-3,3-dimethylbutyl)-3,3-dimethyl-2H-1-benzofuran (CID 107294244) is 5-(1-chloro-3,3-dimethylbutyl)-3,3-dimethyl-2H-1-benzofuran.
What is the SMILES notation for 5-(1-chloro-3,3-dimethylbutyl)-3,3-dimethyl-2H-1-benzofuran?
The canonical SMILES for 5-(1-chloro-3,3-dimethylbutyl)-3,3-dimethyl-2H-1-benzofuran is CC(C)(C)CC(Cl)c1ccc2c(c1)C(C)(C)CO2.
What is the InChIKey of 5-(1-chloro-3,3-dimethylbutyl)-3,3-dimethyl-2H-1-benzofuran?
The InChIKey is DZPVPTQGQRXWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO/c1-15(2,3)9-13(17)11-6-7-14-12(8-11)16(4,5)10-18-14/h6-8,13H,9-10H2,1-5H3.
What are the key properties of 5-(1-chloro-3,3-dimethylbutyl)-3,3-dimethyl-2H-1-benzofuran?
5-(1-chloro-3,3-dimethylbutyl)-3,3-dimethyl-2H-1-benzofuran has a molecular weight of 266.81 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloro-3,3-dimethylbutyl)-3,3-dimethyl-2H-1-benzofuran is sourced from PubChem (CID 107294244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).