4,4-dimethylpentan-2-one;5-(2,2-dimethylpropyl)-2H-tetrazole

C13H26N4O — CID 158716177

IUPAC4,4-dimethylpentan-2-one;5-(2,2-dimethylpropyl)-2H-tetrazole
SMILESCC(=O)CC(C)(C)C.CC(C)(C)Cc1nn[nH]n1
InChIInChI=1S/C7H14O.C6H12N4/c1-6(8)5-7(2,3)4;1-6(2,3)4-5-7-9-10-8-5/h5H2,1-4H3;4H2,1-3H3,(H,7,8,9,10)
InChIKeyIJIJZNMHYHUWMV-UHFFFAOYSA-N
MW254.38 g/mol
LogP2.80
Rot. Bonds2

About 4,4-dimethylpentan-2-one;5-(2,2-dimethylpropyl)-2H-tetrazole

4,4-dimethylpentan-2-one;5-(2,2-dimethylpropyl)-2H-tetrazole (PubChem CID 158716177) has the molecular formula C13H26N4O and a molecular weight of 254.38 g/mol. Its IUPAC name is 4,4-dimethylpentan-2-one;5-(2,2-dimethylpropyl)-2H-tetrazole.

Molecular Properties

Compound Name4,4-dimethylpentan-2-one;5-(2,2-dimethylpropyl)-2H-tetrazole
PubChem CID158716177
Molecular FormulaC13H26N4O
Molecular Weight254.38 g/mol
Exact Mass254.21
IUPAC Name4,4-dimethylpentan-2-one;5-(2,2-dimethylpropyl)-2H-tetrazole
SMILESCC(=O)CC(C)(C)C.CC(C)(C)Cc1nn[nH]n1
InChIInChI=1S/C7H14O.C6H12N4/c1-6(8)5-7(2,3)4;1-6(2,3)4-5-7-9-10-8-5/h5H2,1-4H3;4H2,1-3H3,(H,7,8,9,10)
InChIKeyIJIJZNMHYHUWMV-UHFFFAOYSA-N
XLogP2.80
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpentan-2-one;5-(2,2-dimethylpropyl)-2H-tetrazole?
The IUPAC name of 4,4-dimethylpentan-2-one;5-(2,2-dimethylpropyl)-2H-tetrazole (CID 158716177) is 4,4-dimethylpentan-2-one;5-(2,2-dimethylpropyl)-2H-tetrazole.
What is the SMILES notation for 4,4-dimethylpentan-2-one;5-(2,2-dimethylpropyl)-2H-tetrazole?
The canonical SMILES for 4,4-dimethylpentan-2-one;5-(2,2-dimethylpropyl)-2H-tetrazole is CC(=O)CC(C)(C)C.CC(C)(C)Cc1nn[nH]n1.
What is the InChIKey of 4,4-dimethylpentan-2-one;5-(2,2-dimethylpropyl)-2H-tetrazole?
The InChIKey is IJIJZNMHYHUWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O.C6H12N4/c1-6(8)5-7(2,3)4;1-6(2,3)4-5-7-9-10-8-5/h5H2,1-4H3;4H2,1-3H3,(H,7,8,9,10).
What are the key properties of 4,4-dimethylpentan-2-one;5-(2,2-dimethylpropyl)-2H-tetrazole?
4,4-dimethylpentan-2-one;5-(2,2-dimethylpropyl)-2H-tetrazole has a molecular weight of 254.38 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpentan-2-one;5-(2,2-dimethylpropyl)-2H-tetrazole is sourced from PubChem (CID 158716177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).