2,2-dimethyl-3H-1-benzofuran;bis(2,2-dimethylpropane);ethane;1-methylpyrazole

C28H54N2O — CID 160631899

IUPAC2,2-dimethyl-3H-1-benzofuran;bis(2,2-dimethylpropane);ethane;1-methylpyrazole
SMILESCC.CC.CC(C)(C)C.CC(C)(C)C.CC1(C)Cc2ccccc2O1.Cn1cccn1
InChIInChI=1S/C10H12O.2C5H12.C4H6N2.2C2H6/c1-10(2)7-8-5-3-4-6-9(8)11-10;2*1-5(2,3)4;1-6-4-2-3-5-6;2*1-2/h3-6H,7H2,1-2H3;2*1-4H3;2-4H,1H3;2*1-2H3
InChIKeyRIAHBEVJDYAOHI-UHFFFAOYSA-N
MW434.75 g/mol
LogP8.98
Rot. Bonds

About 2,2-dimethyl-3H-1-benzofuran;bis(2,2-dimethylpropane);ethane;1-methylpyrazole

2,2-dimethyl-3H-1-benzofuran;bis(2,2-dimethylpropane);ethane;1-methylpyrazole (PubChem CID 160631899) has the molecular formula C28H54N2O and a molecular weight of 434.75 g/mol. Its IUPAC name is 2,2-dimethyl-3H-1-benzofuran;bis(2,2-dimethylpropane);ethane;1-methylpyrazole.

Molecular Properties

Compound Name2,2-dimethyl-3H-1-benzofuran;bis(2,2-dimethylpropane);ethane;1-methylpyrazole
PubChem CID160631899
Molecular FormulaC28H54N2O
Molecular Weight434.75 g/mol
Exact Mass434.42
IUPAC Name2,2-dimethyl-3H-1-benzofuran;bis(2,2-dimethylpropane);ethane;1-methylpyrazole
SMILESCC.CC.CC(C)(C)C.CC(C)(C)C.CC1(C)Cc2ccccc2O1.Cn1cccn1
InChIInChI=1S/C10H12O.2C5H12.C4H6N2.2C2H6/c1-10(2)7-8-5-3-4-6-9(8)11-10;2*1-5(2,3)4;1-6-4-2-3-5-6;2*1-2/h3-6H,7H2,1-2H3;2*1-4H3;2-4H,1H3;2*1-2H3
InChIKeyRIAHBEVJDYAOHI-UHFFFAOYSA-N
XLogP8.98
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.75
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3H-1-benzofuran;bis(2,2-dimethylpropane);ethane;1-methylpyrazole?
The IUPAC name of 2,2-dimethyl-3H-1-benzofuran;bis(2,2-dimethylpropane);ethane;1-methylpyrazole (CID 160631899) is 2,2-dimethyl-3H-1-benzofuran;bis(2,2-dimethylpropane);ethane;1-methylpyrazole.
What is the SMILES notation for 2,2-dimethyl-3H-1-benzofuran;bis(2,2-dimethylpropane);ethane;1-methylpyrazole?
The canonical SMILES for 2,2-dimethyl-3H-1-benzofuran;bis(2,2-dimethylpropane);ethane;1-methylpyrazole is CC.CC.CC(C)(C)C.CC(C)(C)C.CC1(C)Cc2ccccc2O1.Cn1cccn1.
What is the InChIKey of 2,2-dimethyl-3H-1-benzofuran;bis(2,2-dimethylpropane);ethane;1-methylpyrazole?
The InChIKey is RIAHBEVJDYAOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.2C5H12.C4H6N2.2C2H6/c1-10(2)7-8-5-3-4-6-9(8)11-10;2*1-5(2,3)4;1-6-4-2-3-5-6;2*1-2/h3-6H,7H2,1-2H3;2*1-4H3;2-4H,1H3;2*1-2H3.
What are the key properties of 2,2-dimethyl-3H-1-benzofuran;bis(2,2-dimethylpropane);ethane;1-methylpyrazole?
2,2-dimethyl-3H-1-benzofuran;bis(2,2-dimethylpropane);ethane;1-methylpyrazole has a molecular weight of 434.75 g/mol, XLogP of 8.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3H-1-benzofuran;bis(2,2-dimethylpropane);ethane;1-methylpyrazole is sourced from PubChem (CID 160631899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).