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

C8H14N4O2 — CID 146424573

IUPAC3-methyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one
SMILESCC(C)C(=O)COCCc1nn[nH]n1
InChIInChI=1S/C8H14N4O2/c1-6(2)7(13)5-14-4-3-8-9-11-12-10-8/h6H,3-5H2,1-2H3,(H,9,10,11,12)
InChIKeyJZAYUVAPRLSEIR-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.02
Rot. Bonds6

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

3-methyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one (PubChem CID 146424573) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 3-methyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one
PubChem CID146424573
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name3-methyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one
SMILESCC(C)C(=O)COCCc1nn[nH]n1
InChIInChI=1S/C8H14N4O2/c1-6(2)7(13)5-14-4-3-8-9-11-12-10-8/h6H,3-5H2,1-2H3,(H,9,10,11,12)
InChIKeyJZAYUVAPRLSEIR-UHFFFAOYSA-N
XLogP-0.02
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.02
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
3,3-dimethyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one
CID 129259586
ethane;1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one
CID 142506364

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one?
The IUPAC name of 3-methyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one (CID 146424573) is 3-methyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one.
What is the SMILES notation for 3-methyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one?
The canonical SMILES for 3-methyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one is CC(C)C(=O)COCCc1nn[nH]n1.
What is the InChIKey of 3-methyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one?
The InChIKey is JZAYUVAPRLSEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-6(2)7(13)5-14-4-3-8-9-11-12-10-8/h6H,3-5H2,1-2H3,(H,9,10,11,12).
What are the key properties of 3-methyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one?
3-methyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one has a molecular weight of 198.23 g/mol, XLogP of -0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one is sourced from PubChem (CID 146424573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).