3,3,5-trimethyl-5-(2H-tetrazol-5-yl)hexan-2-one

C10H18N4O — CID 130250458

IUPAC3,3,5-trimethyl-5-(2H-tetrazol-5-yl)hexan-2-one
SMILESCC(=O)C(C)(C)CC(C)(C)c1nn[nH]n1
InChIInChI=1S/C10H18N4O/c1-7(15)9(2,3)6-10(4,5)8-11-13-14-12-8/h6H2,1-5H3,(H,11,12,13,14)
InChIKeyDTTKHEDBVWUINQ-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.48
Rot. Bonds4

About 3,3,5-trimethyl-5-(2H-tetrazol-5-yl)hexan-2-one

3,3,5-trimethyl-5-(2H-tetrazol-5-yl)hexan-2-one (PubChem CID 130250458) has the molecular formula C10H18N4O and a molecular weight of 210.28 g/mol. Its IUPAC name is 3,3,5-trimethyl-5-(2H-tetrazol-5-yl)hexan-2-one.

Molecular Properties

Compound Name3,3,5-trimethyl-5-(2H-tetrazol-5-yl)hexan-2-one
PubChem CID130250458
Molecular FormulaC10H18N4O
Molecular Weight210.28 g/mol
Exact Mass210.15
IUPAC Name3,3,5-trimethyl-5-(2H-tetrazol-5-yl)hexan-2-one
SMILESCC(=O)C(C)(C)CC(C)(C)c1nn[nH]n1
InChIInChI=1S/C10H18N4O/c1-7(15)9(2,3)6-10(4,5)8-11-13-14-12-8/h6H2,1-5H3,(H,11,12,13,14)
InChIKeyDTTKHEDBVWUINQ-UHFFFAOYSA-N
XLogP1.48
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-one
CID 11367221
4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-2-one
CID 58128998
2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentan-3-one
CID 58961047
5-(2H-tetrazol-5-yl)pentan-2-one
CID 59450617
3,3-dimethyl-4-(2H-tetrazol-5-yl)butan-2-one
CID 69535156
2-methyl-2-(2H-tetrazol-5-yl)pentan-3-one
CID 89112241
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
2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanamide
CID 126627369
3,3,5,5-tetramethyl-6-(2H-tetrazol-5-yl)hexanoyl iodide
CID 129162777
4,6-dimethyl-7-(2H-tetrazol-5-yl)heptan-2-one
CID 129162779
3-methyl-5-(2H-tetrazol-5-yl)hexan-2-one
CID 137418698

Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-5-(2H-tetrazol-5-yl)hexan-2-one?
The IUPAC name of 3,3,5-trimethyl-5-(2H-tetrazol-5-yl)hexan-2-one (CID 130250458) is 3,3,5-trimethyl-5-(2H-tetrazol-5-yl)hexan-2-one.
What is the SMILES notation for 3,3,5-trimethyl-5-(2H-tetrazol-5-yl)hexan-2-one?
The canonical SMILES for 3,3,5-trimethyl-5-(2H-tetrazol-5-yl)hexan-2-one is CC(=O)C(C)(C)CC(C)(C)c1nn[nH]n1.
What is the InChIKey of 3,3,5-trimethyl-5-(2H-tetrazol-5-yl)hexan-2-one?
The InChIKey is DTTKHEDBVWUINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O/c1-7(15)9(2,3)6-10(4,5)8-11-13-14-12-8/h6H2,1-5H3,(H,11,12,13,14).
What are the key properties of 3,3,5-trimethyl-5-(2H-tetrazol-5-yl)hexan-2-one?
3,3,5-trimethyl-5-(2H-tetrazol-5-yl)hexan-2-one has a molecular weight of 210.28 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-5-(2H-tetrazol-5-yl)hexan-2-one is sourced from PubChem (CID 130250458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).