4,6,6-trimethyl-1-(2-methyltetrazol-5-yl)heptan-2-one

C12H22N4O — CID 107063225

IUPAC4,6,6-trimethyl-1-(2-methyltetrazol-5-yl)heptan-2-one
SMILESCC(CC(=O)Cc1nnn(C)n1)CC(C)(C)C
InChIInChI=1S/C12H22N4O/c1-9(8-12(2,3)4)6-10(17)7-11-13-15-16(5)14-11/h9H,6-8H2,1-5H3
InChIKeyJYGKEURGVZVTBE-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.78
Rot. Bonds5

About 4,6,6-trimethyl-1-(2-methyltetrazol-5-yl)heptan-2-one

4,6,6-trimethyl-1-(2-methyltetrazol-5-yl)heptan-2-one (PubChem CID 107063225) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 4,6,6-trimethyl-1-(2-methyltetrazol-5-yl)heptan-2-one.

Molecular Properties

Compound Name4,6,6-trimethyl-1-(2-methyltetrazol-5-yl)heptan-2-one
PubChem CID107063225
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name4,6,6-trimethyl-1-(2-methyltetrazol-5-yl)heptan-2-one
SMILESCC(CC(=O)Cc1nnn(C)n1)CC(C)(C)C
InChIInChI=1S/C12H22N4O/c1-9(8-12(2,3)4)6-10(17)7-11-13-15-16(5)14-11/h9H,6-8H2,1-5H3
InChIKeyJYGKEURGVZVTBE-UHFFFAOYSA-N
XLogP1.78
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,5-Dimethyl-2-[2-(2-methyl-2h-tetrazol-5-yl)acetyl]cyclohexane-1,3-dione
CID 156598418
5,5-Dimethyl-2-[2-(2-ethyl-2h-tetrazol-5-yl)acetyl]cyclohexane-1,3-dione
CID 156598444
2-(2-Methyltetrazol-5-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone
CID 107063318
1-(4,4-Difluorocyclohexyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063622
2-(2-Methyltetrazol-5-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 113912001
3,3-Dimethyl-1-(2-methyltetrazol-5-yl)butan-2-one
CID 11816240
2-[(5-Methyltetrazol-2-yl)methyl]cyclohexan-1-one
CID 59088662
4,4,6,6-tetramethyl-7-(2H-tetrazol-5-yl)heptan-2-one
CID 123665656
4-ethyl-4,6,6-trimethyl-7-(2H-tetrazol-5-yl)heptan-2-one
CID 123762078
2,5,5,7,7-pentamethyl-8-(2H-tetrazol-5-yl)octan-3-one
CID 145132749
3-butyl-1-(2H-tetrazol-5-yl)nonan-2-one
CID 166851216
3-ethyl-1-(2H-tetrazol-5-yl)nonan-2-one
CID 169687901

Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-1-(2-methyltetrazol-5-yl)heptan-2-one?
The IUPAC name of 4,6,6-trimethyl-1-(2-methyltetrazol-5-yl)heptan-2-one (CID 107063225) is 4,6,6-trimethyl-1-(2-methyltetrazol-5-yl)heptan-2-one.
What is the SMILES notation for 4,6,6-trimethyl-1-(2-methyltetrazol-5-yl)heptan-2-one?
The canonical SMILES for 4,6,6-trimethyl-1-(2-methyltetrazol-5-yl)heptan-2-one is CC(CC(=O)Cc1nnn(C)n1)CC(C)(C)C.
What is the InChIKey of 4,6,6-trimethyl-1-(2-methyltetrazol-5-yl)heptan-2-one?
The InChIKey is JYGKEURGVZVTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-9(8-12(2,3)4)6-10(17)7-11-13-15-16(5)14-11/h9H,6-8H2,1-5H3.
What are the key properties of 4,6,6-trimethyl-1-(2-methyltetrazol-5-yl)heptan-2-one?
4,6,6-trimethyl-1-(2-methyltetrazol-5-yl)heptan-2-one has a molecular weight of 238.33 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-1-(2-methyltetrazol-5-yl)heptan-2-one is sourced from PubChem (CID 107063225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).