4,5,5-trimethyl-1-(2-methyltetrazol-5-yl)hexan-2-one

C11H20N4O — CID 107063279

IUPAC4,5,5-trimethyl-1-(2-methyltetrazol-5-yl)hexan-2-one
SMILESCC(CC(=O)Cc1nnn(C)n1)C(C)(C)C
InChIInChI=1S/C11H20N4O/c1-8(11(2,3)4)6-9(16)7-10-12-14-15(5)13-10/h8H,6-7H2,1-5H3
InChIKeyWBKHISFAWZEZIO-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.39
Rot. Bonds4

About 4,5,5-trimethyl-1-(2-methyltetrazol-5-yl)hexan-2-one

4,5,5-trimethyl-1-(2-methyltetrazol-5-yl)hexan-2-one (PubChem CID 107063279) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 4,5,5-trimethyl-1-(2-methyltetrazol-5-yl)hexan-2-one.

Molecular Properties

Compound Name4,5,5-trimethyl-1-(2-methyltetrazol-5-yl)hexan-2-one
PubChem CID107063279
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name4,5,5-trimethyl-1-(2-methyltetrazol-5-yl)hexan-2-one
SMILESCC(CC(=O)Cc1nnn(C)n1)C(C)(C)C
InChIInChI=1S/C11H20N4O/c1-8(11(2,3)4)6-9(16)7-10-12-14-15(5)13-10/h8H,6-7H2,1-5H3
InChIKeyWBKHISFAWZEZIO-UHFFFAOYSA-N
XLogP1.39
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-Dimethyl-1-(2-methyltetrazol-5-yl)butan-2-one
CID 11816240
3,3-Dimethyl-4-(2-methyltetrazol-5-yl)butan-2-one
CID 69535159
3-Methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]butan-2-one
CID 137470755
3-Methyl-1-(2-propyltetrazol-5-yl)butan-2-one
CID 137470757
4,4,5-trimethyl-1-(2H-tetrazol-5-yl)hexan-3-one
CID 157720087
3,3,4-trimethyl-1-(2H-tetrazol-5-yl)pentan-2-one
CID 160281769
4,4-Dimethyl-1-(2-methyltetrazol-5-yl)pentan-3-one
CID 107044503
4-Methyl-1-(2-methyltetrazol-5-yl)pentan-3-one
CID 107044506
2-[(2-Methyltetrazol-5-yl)methyl]cycloheptan-1-one
CID 107044521
4-Tert-butyl-2-[(2-methyltetrazol-5-yl)methyl]cyclohexan-1-one
CID 107044529
2-[(2-Methyltetrazol-5-yl)methyl]-4-propan-2-ylcyclohexan-1-one
CID 107044534
4-Methyl-3-[(2-methyltetrazol-5-yl)methyl]pentan-2-one
CID 107044536

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-1-(2-methyltetrazol-5-yl)hexan-2-one?
The IUPAC name of 4,5,5-trimethyl-1-(2-methyltetrazol-5-yl)hexan-2-one (CID 107063279) is 4,5,5-trimethyl-1-(2-methyltetrazol-5-yl)hexan-2-one.
What is the SMILES notation for 4,5,5-trimethyl-1-(2-methyltetrazol-5-yl)hexan-2-one?
The canonical SMILES for 4,5,5-trimethyl-1-(2-methyltetrazol-5-yl)hexan-2-one is CC(CC(=O)Cc1nnn(C)n1)C(C)(C)C.
What is the InChIKey of 4,5,5-trimethyl-1-(2-methyltetrazol-5-yl)hexan-2-one?
The InChIKey is WBKHISFAWZEZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-8(11(2,3)4)6-9(16)7-10-12-14-15(5)13-10/h8H,6-7H2,1-5H3.
What are the key properties of 4,5,5-trimethyl-1-(2-methyltetrazol-5-yl)hexan-2-one?
4,5,5-trimethyl-1-(2-methyltetrazol-5-yl)hexan-2-one has a molecular weight of 224.31 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-1-(2-methyltetrazol-5-yl)hexan-2-one is sourced from PubChem (CID 107063279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).