2-[2-(2-tert-butyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione

C15H22N4O3 — CID 156598493

IUPAC2-[2-(2-tert-butyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(=O)Cc2nnn(C(C)(C)C)n2)C(=O)C1
InChIInChI=1S/C15H22N4O3/c1-14(2,3)19-17-12(16-18-19)6-9(20)13-10(21)7-15(4,5)8-11(13)22/h13H,6-8H2,1-5H3
InChIKeyPQHQWTFQVFPTCU-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.11
Rot. Bonds3

About 2-[2-(2-tert-butyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione

2-[2-(2-tert-butyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 156598493) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-[2-(2-tert-butyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-(2-tert-butyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID156598493
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name2-[2-(2-tert-butyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(=O)Cc2nnn(C(C)(C)C)n2)C(=O)C1
InChIInChI=1S/C15H22N4O3/c1-14(2,3)19-17-12(16-18-19)6-9(20)13-10(21)7-15(4,5)8-11(13)22/h13H,6-8H2,1-5H3
InChIKeyPQHQWTFQVFPTCU-UHFFFAOYSA-N
XLogP1.11
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-tert-butyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[2-(2-tert-butyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione (CID 156598493) is 2-[2-(2-tert-butyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-(2-tert-butyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[2-(2-tert-butyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C(=O)Cc2nnn(C(C)(C)C)n2)C(=O)C1.
What is the InChIKey of 2-[2-(2-tert-butyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is PQHQWTFQVFPTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-14(2,3)19-17-12(16-18-19)6-9(20)13-10(21)7-15(4,5)8-11(13)22/h13H,6-8H2,1-5H3.
What are the key properties of 2-[2-(2-tert-butyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[2-(2-tert-butyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 306.37 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-tert-butyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 156598493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).