2,4,4,6-tetramethyl-6-(2H-tetrazol-5-yl)heptan-3-one

C12H22N4O — CID 145361444

IUPAC2,4,4,6-tetramethyl-6-(2H-tetrazol-5-yl)heptan-3-one
SMILESCC(C)C(=O)C(C)(C)CC(C)(C)c1nn[nH]n1
InChIInChI=1S/C12H22N4O/c1-8(2)9(17)11(3,4)7-12(5,6)10-13-15-16-14-10/h8H,7H2,1-6H3,(H,13,14,15,16)
InChIKeyOWIHTYQEFITJJY-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.12
Rot. Bonds5

About 2,4,4,6-tetramethyl-6-(2H-tetrazol-5-yl)heptan-3-one

2,4,4,6-tetramethyl-6-(2H-tetrazol-5-yl)heptan-3-one (PubChem CID 145361444) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 2,4,4,6-tetramethyl-6-(2H-tetrazol-5-yl)heptan-3-one.

Molecular Properties

Compound Name2,4,4,6-tetramethyl-6-(2H-tetrazol-5-yl)heptan-3-one
PubChem CID145361444
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name2,4,4,6-tetramethyl-6-(2H-tetrazol-5-yl)heptan-3-one
SMILESCC(C)C(=O)C(C)(C)CC(C)(C)c1nn[nH]n1
InChIInChI=1S/C12H22N4O/c1-8(2)9(17)11(3,4)7-12(5,6)10-13-15-16-14-10/h8H,7H2,1-6H3,(H,13,14,15,16)
InChIKeyOWIHTYQEFITJJY-UHFFFAOYSA-N
XLogP2.12
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4,4,6-tetramethyl-6-(2H-tetrazol-5-yl)heptan-3-one?
The IUPAC name of 2,4,4,6-tetramethyl-6-(2H-tetrazol-5-yl)heptan-3-one (CID 145361444) is 2,4,4,6-tetramethyl-6-(2H-tetrazol-5-yl)heptan-3-one.
What is the SMILES notation for 2,4,4,6-tetramethyl-6-(2H-tetrazol-5-yl)heptan-3-one?
The canonical SMILES for 2,4,4,6-tetramethyl-6-(2H-tetrazol-5-yl)heptan-3-one is CC(C)C(=O)C(C)(C)CC(C)(C)c1nn[nH]n1.
What is the InChIKey of 2,4,4,6-tetramethyl-6-(2H-tetrazol-5-yl)heptan-3-one?
The InChIKey is OWIHTYQEFITJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-8(2)9(17)11(3,4)7-12(5,6)10-13-15-16-14-10/h8H,7H2,1-6H3,(H,13,14,15,16).
What are the key properties of 2,4,4,6-tetramethyl-6-(2H-tetrazol-5-yl)heptan-3-one?
2,4,4,6-tetramethyl-6-(2H-tetrazol-5-yl)heptan-3-one has a molecular weight of 238.33 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4,6-tetramethyl-6-(2H-tetrazol-5-yl)heptan-3-one is sourced from PubChem (CID 145361444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).