3-ethyl-1-(2-methyltetrazol-5-yl)heptan-2-one

C11H20N4O — CID 107063407

IUPAC3-ethyl-1-(2-methyltetrazol-5-yl)heptan-2-one
SMILESCCCCC(CC)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C11H20N4O/c1-4-6-7-9(5-2)10(16)8-11-12-14-15(3)13-11/h9H,4-8H2,1-3H3
InChIKeyWWJLXRKRFXBHDW-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.54
Rot. Bonds7

About 3-ethyl-1-(2-methyltetrazol-5-yl)heptan-2-one

3-ethyl-1-(2-methyltetrazol-5-yl)heptan-2-one (PubChem CID 107063407) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 3-ethyl-1-(2-methyltetrazol-5-yl)heptan-2-one.

Molecular Properties

Compound Name3-ethyl-1-(2-methyltetrazol-5-yl)heptan-2-one
PubChem CID107063407
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name3-ethyl-1-(2-methyltetrazol-5-yl)heptan-2-one
SMILESCCCCC(CC)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C11H20N4O/c1-4-6-7-9(5-2)10(16)8-11-12-14-15(3)13-11/h9H,4-8H2,1-3H3
InChIKeyWWJLXRKRFXBHDW-UHFFFAOYSA-N
XLogP1.54
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-methyltetrazol-5-yl)heptan-2-one?
The IUPAC name of 3-ethyl-1-(2-methyltetrazol-5-yl)heptan-2-one (CID 107063407) is 3-ethyl-1-(2-methyltetrazol-5-yl)heptan-2-one.
What is the SMILES notation for 3-ethyl-1-(2-methyltetrazol-5-yl)heptan-2-one?
The canonical SMILES for 3-ethyl-1-(2-methyltetrazol-5-yl)heptan-2-one is CCCCC(CC)C(=O)Cc1nnn(C)n1.
What is the InChIKey of 3-ethyl-1-(2-methyltetrazol-5-yl)heptan-2-one?
The InChIKey is WWJLXRKRFXBHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-4-6-7-9(5-2)10(16)8-11-12-14-15(3)13-11/h9H,4-8H2,1-3H3.
What are the key properties of 3-ethyl-1-(2-methyltetrazol-5-yl)heptan-2-one?
3-ethyl-1-(2-methyltetrazol-5-yl)heptan-2-one has a molecular weight of 224.31 g/mol, XLogP of 1.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-methyltetrazol-5-yl)heptan-2-one is sourced from PubChem (CID 107063407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).