3-ethoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one

C10H18N4O2 — CID 107047491

IUPAC3-ethoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one
SMILESCCOC(C(=O)Cc1nnn(C)n1)C(C)C
InChIInChI=1S/C10H18N4O2/c1-5-16-10(7(2)3)8(15)6-9-11-13-14(4)12-9/h7,10H,5-6H2,1-4H3
InChIKeyPZLKKKRQIAHFKC-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.38
Rot. Bonds6

About 3-ethoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one

3-ethoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one (PubChem CID 107047491) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-ethoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one.

Molecular Properties

Compound Name3-ethoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one
PubChem CID107047491
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name3-ethoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one
SMILESCCOC(C(=O)Cc1nnn(C)n1)C(C)C
InChIInChI=1S/C10H18N4O2/c1-5-16-10(7(2)3)8(15)6-9-11-13-14(4)12-9/h7,10H,5-6H2,1-4H3
InChIKeyPZLKKKRQIAHFKC-UHFFFAOYSA-N
XLogP0.38
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
The IUPAC name of 3-ethoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one (CID 107047491) is 3-ethoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one.
What is the SMILES notation for 3-ethoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
The canonical SMILES for 3-ethoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one is CCOC(C(=O)Cc1nnn(C)n1)C(C)C.
What is the InChIKey of 3-ethoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
The InChIKey is PZLKKKRQIAHFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-5-16-10(7(2)3)8(15)6-9-11-13-14(4)12-9/h7,10H,5-6H2,1-4H3.
What are the key properties of 3-ethoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
3-ethoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one has a molecular weight of 226.28 g/mol, XLogP of 0.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one is sourced from PubChem (CID 107047491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).