3,3-dimethyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one

C9H16N4O2 — CID 129259586

IUPAC3,3-dimethyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one
SMILESCC(C)(C)C(=O)COCCc1nn[nH]n1
InChIInChI=1S/C9H16N4O2/c1-9(2,3)7(14)6-15-5-4-8-10-12-13-11-8/h4-6H2,1-3H3,(H,10,11,12,13)
InChIKeyGYNJUKUVRSNHPK-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.37
Rot. Bonds5

About 3,3-dimethyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one

3,3-dimethyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one (PubChem CID 129259586) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3,3-dimethyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one
PubChem CID129259586
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name3,3-dimethyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one
SMILESCC(C)(C)C(=O)COCCc1nn[nH]n1
InChIInChI=1S/C9H16N4O2/c1-9(2,3)7(14)6-15-5-4-8-10-12-13-11-8/h4-6H2,1-3H3,(H,10,11,12,13)
InChIKeyGYNJUKUVRSNHPK-UHFFFAOYSA-N
XLogP0.37
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one
CID 129259356
ethane;1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one
CID 142506364
3-methyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one
CID 146424573
[(2R)-3,3-dimethylbutan-2-yl] 2-(2H-tetrazol-5-yl)acetate
CID 159354583

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one (CID 129259586) is 3,3-dimethyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one is CC(C)(C)C(=O)COCCc1nn[nH]n1.
What is the InChIKey of 3,3-dimethyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one?
The InChIKey is GYNJUKUVRSNHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-9(2,3)7(14)6-15-5-4-8-10-12-13-11-8/h4-6H2,1-3H3,(H,10,11,12,13).
What are the key properties of 3,3-dimethyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one?
3,3-dimethyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one has a molecular weight of 212.25 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one is sourced from PubChem (CID 129259586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).