4,4,6,6-tetramethyl-7-(2H-tetrazol-5-yl)heptan-2-one

C12H22N4O — CID 123665656

IUPAC4,4,6,6-tetramethyl-7-(2H-tetrazol-5-yl)heptan-2-one
SMILESCC(=O)CC(C)(C)CC(C)(C)Cc1nn[nH]n1
InChIInChI=1S/C12H22N4O/c1-9(17)6-11(2,3)8-12(4,5)7-10-13-15-16-14-10/h6-8H2,1-5H3,(H,13,14,15,16)
InChIKeyLMMKPQWWDFKNBA-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.16
Rot. Bonds6

About 4,4,6,6-tetramethyl-7-(2H-tetrazol-5-yl)heptan-2-one

4,4,6,6-tetramethyl-7-(2H-tetrazol-5-yl)heptan-2-one (PubChem CID 123665656) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 4,4,6,6-tetramethyl-7-(2H-tetrazol-5-yl)heptan-2-one.

Molecular Properties

Compound Name4,4,6,6-tetramethyl-7-(2H-tetrazol-5-yl)heptan-2-one
PubChem CID123665656
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name4,4,6,6-tetramethyl-7-(2H-tetrazol-5-yl)heptan-2-one
SMILESCC(=O)CC(C)(C)CC(C)(C)Cc1nn[nH]n1
InChIInChI=1S/C12H22N4O/c1-9(17)6-11(2,3)8-12(4,5)7-10-13-15-16-14-10/h6-8H2,1-5H3,(H,13,14,15,16)
InChIKeyLMMKPQWWDFKNBA-UHFFFAOYSA-N
XLogP2.16
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,6,6-tetramethyl-7-(2H-tetrazol-5-yl)heptan-2-one?
The IUPAC name of 4,4,6,6-tetramethyl-7-(2H-tetrazol-5-yl)heptan-2-one (CID 123665656) is 4,4,6,6-tetramethyl-7-(2H-tetrazol-5-yl)heptan-2-one.
What is the SMILES notation for 4,4,6,6-tetramethyl-7-(2H-tetrazol-5-yl)heptan-2-one?
The canonical SMILES for 4,4,6,6-tetramethyl-7-(2H-tetrazol-5-yl)heptan-2-one is CC(=O)CC(C)(C)CC(C)(C)Cc1nn[nH]n1.
What is the InChIKey of 4,4,6,6-tetramethyl-7-(2H-tetrazol-5-yl)heptan-2-one?
The InChIKey is LMMKPQWWDFKNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-9(17)6-11(2,3)8-12(4,5)7-10-13-15-16-14-10/h6-8H2,1-5H3,(H,13,14,15,16).
What are the key properties of 4,4,6,6-tetramethyl-7-(2H-tetrazol-5-yl)heptan-2-one?
4,4,6,6-tetramethyl-7-(2H-tetrazol-5-yl)heptan-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6,6-tetramethyl-7-(2H-tetrazol-5-yl)heptan-2-one is sourced from PubChem (CID 123665656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).