3-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one

C8H14N4O2 — CID 107047078

IUPAC3-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCCOC(C)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C8H14N4O2/c1-4-14-6(2)7(13)5-8-9-11-12(3)10-8/h6H,4-5H2,1-3H3
InChIKeyBTOXYEQNHXIFSY-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.25
Rot. Bonds5

About 3-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one

3-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one (PubChem CID 107047078) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 3-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one.

Molecular Properties

Compound Name3-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one
PubChem CID107047078
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name3-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCCOC(C)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C8H14N4O2/c1-4-14-6(2)7(13)5-8-9-11-12(3)10-8/h6H,4-5H2,1-3H3
InChIKeyBTOXYEQNHXIFSY-UHFFFAOYSA-N
XLogP-0.25
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one?
The IUPAC name of 3-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one (CID 107047078) is 3-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one.
What is the SMILES notation for 3-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one?
The canonical SMILES for 3-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one is CCOC(C)C(=O)Cc1nnn(C)n1.
What is the InChIKey of 3-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one?
The InChIKey is BTOXYEQNHXIFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-4-14-6(2)7(13)5-8-9-11-12(3)10-8/h6H,4-5H2,1-3H3.
What are the key properties of 3-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one?
3-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one has a molecular weight of 198.23 g/mol, XLogP of -0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one is sourced from PubChem (CID 107047078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).