3-methoxy-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one

C8H14N4O2 — CID 107047268

IUPAC3-methoxy-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCOC(C)(C)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C8H14N4O2/c1-8(2,14-4)6(13)5-7-9-11-12(3)10-7/h5H2,1-4H3
InChIKeyUXBHIXYYSPXTLF-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.25
Rot. Bonds4

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

3-methoxy-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one (PubChem CID 107047268) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 3-methoxy-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one.

Molecular Properties

Compound Name3-methoxy-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one
PubChem CID107047268
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name3-methoxy-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCOC(C)(C)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C8H14N4O2/c1-8(2,14-4)6(13)5-7-9-11-12(3)10-7/h5H2,1-4H3
InChIKeyUXBHIXYYSPXTLF-UHFFFAOYSA-N
XLogP-0.25
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
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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Related Compounds

1-Methoxy-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107046931
1-(2-Methyltetrazol-5-yl)-3-propoxypropan-2-one
CID 107046955
3-Ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107047078
1-Ethoxy-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107047179
3-Methoxy-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107047283
1-(1-Methoxycyclopentyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107047462
1-(1-Methoxycyclobutyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107047475
3-Methoxy-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047478
3-Ethoxy-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047481
3-Methoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047489
3-Ethoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047491
1-Cyclopropyl-1-methoxy-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107047493

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one?
The IUPAC name of 3-methoxy-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one (CID 107047268) is 3-methoxy-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one.
What is the SMILES notation for 3-methoxy-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one?
The canonical SMILES for 3-methoxy-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one is COC(C)(C)C(=O)Cc1nnn(C)n1.
What is the InChIKey of 3-methoxy-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one?
The InChIKey is UXBHIXYYSPXTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-8(2,14-4)6(13)5-7-9-11-12(3)10-7/h5H2,1-4H3.
What are the key properties of 3-methoxy-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one?
3-methoxy-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one has a molecular weight of 198.23 g/mol, XLogP of -0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one is sourced from PubChem (CID 107047268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).