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

C8H14N4O2 — CID 107047685

IUPAC4-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCCOCCC(=O)Cc1nnn(C)n1
InChIInChI=1S/C8H14N4O2/c1-3-14-5-4-7(13)6-8-9-11-12(2)10-8/h3-6H2,1-2H3
InChIKeyIEMJYPKHRGWQFU-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.25
Rot. Bonds6

About 4-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one

4-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one (PubChem CID 107047685) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 4-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one.

Molecular Properties

Compound Name4-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one
PubChem CID107047685
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name4-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCCOCCC(=O)Cc1nnn(C)n1
InChIInChI=1S/C8H14N4O2/c1-3-14-5-4-7(13)6-8-9-11-12(2)10-8/h3-6H2,1-2H3
InChIKeyIEMJYPKHRGWQFU-UHFFFAOYSA-N
XLogP-0.25
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 107047574
4-(2,2-Difluoroethoxy)-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107047576
1-Methoxy-4-(2-methyltetrazol-5-yl)butan-2-one
CID 107044532
4-Methoxy-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107046923
3-Ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107047078
5-Methoxy-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047096
4-Methoxy-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047451
4-(2-Methoxyethoxy)-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107047567
1-(2-Methyltetrazol-5-yl)-4-propoxybutan-2-one
CID 107063412
1-(1,3-Dioxolan-2-yl)-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107063454
4-Methoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107063456
1-(1,4-Dioxan-2-yl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063508

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one?
The IUPAC name of 4-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one (CID 107047685) is 4-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one.
What is the SMILES notation for 4-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one?
The canonical SMILES for 4-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one is CCOCCC(=O)Cc1nnn(C)n1.
What is the InChIKey of 4-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one?
The InChIKey is IEMJYPKHRGWQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-3-14-5-4-7(13)6-8-9-11-12(2)10-8/h3-6H2,1-2H3.
What are the key properties of 4-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one?
4-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one has a molecular weight of 198.23 g/mol, XLogP of -0.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one is sourced from PubChem (CID 107047685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).