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

C13H18N4O3 — CID 156598444

IUPAC2-[2-(2-ethyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCn1nnc(CC(=O)C2C(=O)CC(C)(C)CC2=O)n1
InChIInChI=1S/C13H18N4O3/c1-4-17-15-11(14-16-17)5-8(18)12-9(19)6-13(2,3)7-10(12)20/h12H,4-7H2,1-3H3
InChIKeySMJZYGJMLJTKCW-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.38
Rot. Bonds4

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

2-[2-(2-ethyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 156598444) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[2-(2-ethyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-(2-ethyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID156598444
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-[2-(2-ethyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCn1nnc(CC(=O)C2C(=O)CC(C)(C)CC2=O)n1
InChIInChI=1S/C13H18N4O3/c1-4-17-15-11(14-16-17)5-8(18)12-9(19)6-13(2,3)7-10(12)20/h12H,4-7H2,1-3H3
InChIKeySMJZYGJMLJTKCW-UHFFFAOYSA-N
XLogP0.38
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.38
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-ethyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[2-(2-ethyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione (CID 156598444) is 2-[2-(2-ethyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-(2-ethyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[2-(2-ethyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione is CCn1nnc(CC(=O)C2C(=O)CC(C)(C)CC2=O)n1.
What is the InChIKey of 2-[2-(2-ethyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is SMJZYGJMLJTKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-4-17-15-11(14-16-17)5-8(18)12-9(19)6-13(2,3)7-10(12)20/h12H,4-7H2,1-3H3.
What are the key properties of 2-[2-(2-ethyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[2-(2-ethyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 278.31 g/mol, XLogP of 0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethyltetrazol-5-yl)acetyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 156598444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).