2,2,3,4-tetramethyl-3H-1-benzofuran-1-ium

C12H17O+ — CID 144945477

IUPAC2,2,3,4-tetramethyl-3H-1-benzofuran-1-ium
SMILESCc1cccc2c1C(C)C(C)(C)[OH+]2
InChIInChI=1S/C12H16O/c1-8-6-5-7-10-11(8)9(2)12(3,4)13-10/h5-7,9H,1-4H3/p+1
InChIKeyBQSLMDWSFKZVKT-UHFFFAOYSA-O
MW177.27 g/mol
LogP3.13
Rot. Bonds

About 2,2,3,4-tetramethyl-3H-1-benzofuran-1-ium

2,2,3,4-tetramethyl-3H-1-benzofuran-1-ium (PubChem CID 144945477) has the molecular formula C12H17O+ and a molecular weight of 177.27 g/mol. Its IUPAC name is 2,2,3,4-tetramethyl-3H-1-benzofuran-1-ium.

Molecular Properties

Compound Name2,2,3,4-tetramethyl-3H-1-benzofuran-1-ium
PubChem CID144945477
Molecular FormulaC12H17O+
Molecular Weight177.27 g/mol
Exact Mass177.13
IUPAC Name2,2,3,4-tetramethyl-3H-1-benzofuran-1-ium
SMILESCc1cccc2c1C(C)C(C)(C)[OH+]2
InChIInChI=1S/C12H16O/c1-8-6-5-7-10-11(8)9(2)12(3,4)13-10/h5-7,9H,1-4H3/p+1
InChIKeyBQSLMDWSFKZVKT-UHFFFAOYSA-O
XLogP3.13
TPSA12.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,4-tetramethyl-3H-1-benzofuran-1-ium?
The IUPAC name of 2,2,3,4-tetramethyl-3H-1-benzofuran-1-ium (CID 144945477) is 2,2,3,4-tetramethyl-3H-1-benzofuran-1-ium.
What is the SMILES notation for 2,2,3,4-tetramethyl-3H-1-benzofuran-1-ium?
The canonical SMILES for 2,2,3,4-tetramethyl-3H-1-benzofuran-1-ium is Cc1cccc2c1C(C)C(C)(C)[OH+]2.
What is the InChIKey of 2,2,3,4-tetramethyl-3H-1-benzofuran-1-ium?
The InChIKey is BQSLMDWSFKZVKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16O/c1-8-6-5-7-10-11(8)9(2)12(3,4)13-10/h5-7,9H,1-4H3/p+1.
What are the key properties of 2,2,3,4-tetramethyl-3H-1-benzofuran-1-ium?
2,2,3,4-tetramethyl-3H-1-benzofuran-1-ium has a molecular weight of 177.27 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,4-tetramethyl-3H-1-benzofuran-1-ium is sourced from PubChem (CID 144945477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).