4-tert-butyl-2-[(2-methyltetrazol-5-yl)methyl]cyclohexan-1-one

C13H22N4O — CID 107044529

IUPAC4-tert-butyl-2-[(2-methyltetrazol-5-yl)methyl]cyclohexan-1-one
SMILESCn1nnc(CC2CC(C(C)(C)C)CCC2=O)n1
InChIInChI=1S/C13H22N4O/c1-13(2,3)10-5-6-11(18)9(7-10)8-12-14-16-17(4)15-12/h9-10H,5-8H2,1-4H3
InChIKeyIIQCBKURHDLLCB-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.78
Rot. Bonds2

About 4-tert-butyl-2-[(2-methyltetrazol-5-yl)methyl]cyclohexan-1-one

4-tert-butyl-2-[(2-methyltetrazol-5-yl)methyl]cyclohexan-1-one (PubChem CID 107044529) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 4-tert-butyl-2-[(2-methyltetrazol-5-yl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-[(2-methyltetrazol-5-yl)methyl]cyclohexan-1-one
PubChem CID107044529
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name4-tert-butyl-2-[(2-methyltetrazol-5-yl)methyl]cyclohexan-1-one
SMILESCn1nnc(CC2CC(C(C)(C)C)CCC2=O)n1
InChIInChI=1S/C13H22N4O/c1-13(2,3)10-5-6-11(18)9(7-10)8-12-14-16-17(4)15-12/h9-10H,5-8H2,1-4H3
InChIKeyIIQCBKURHDLLCB-UHFFFAOYSA-N
XLogP1.78
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
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
2-[(5-Methyltetrazol-2-yl)methyl]cyclohexan-1-one
CID 59088662
2-[(2-Methyltetrazol-5-yl)methyl]cyclopentan-1-one
CID 107044512
2-[(2-Methyltetrazol-5-yl)methyl]cyclohexan-1-one
CID 107044514
2-[(2-Methyltetrazol-5-yl)methyl]cycloheptan-1-one
CID 107044521
4-Methyl-2-[(2-methyltetrazol-5-yl)methyl]cyclohexan-1-one
CID 107044523
4-Ethyl-2-[(2-methyltetrazol-5-yl)methyl]cyclohexan-1-one
CID 107044525
2-[(2-Methyltetrazol-5-yl)methyl]-4-propylcyclohexan-1-one
CID 107044527
2-[(2-Methyltetrazol-5-yl)methyl]-4-propan-2-ylcyclohexan-1-one
CID 107044534
1-Cyclopentyl-3-(2-methyltetrazol-5-yl)propan-1-one
CID 107044546

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(2-methyltetrazol-5-yl)methyl]cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-[(2-methyltetrazol-5-yl)methyl]cyclohexan-1-one (CID 107044529) is 4-tert-butyl-2-[(2-methyltetrazol-5-yl)methyl]cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-[(2-methyltetrazol-5-yl)methyl]cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-[(2-methyltetrazol-5-yl)methyl]cyclohexan-1-one is Cn1nnc(CC2CC(C(C)(C)C)CCC2=O)n1.
What is the InChIKey of 4-tert-butyl-2-[(2-methyltetrazol-5-yl)methyl]cyclohexan-1-one?
The InChIKey is IIQCBKURHDLLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-13(2,3)10-5-6-11(18)9(7-10)8-12-14-16-17(4)15-12/h9-10H,5-8H2,1-4H3.
What are the key properties of 4-tert-butyl-2-[(2-methyltetrazol-5-yl)methyl]cyclohexan-1-one?
4-tert-butyl-2-[(2-methyltetrazol-5-yl)methyl]cyclohexan-1-one has a molecular weight of 250.35 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(2-methyltetrazol-5-yl)methyl]cyclohexan-1-one is sourced from PubChem (CID 107044529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).