6,6-dimethyl-2-(propan-2-ylamino)cyclohex-4-ene-1,3-dione

C11H17NO2 — CID 59518498

IUPAC6,6-dimethyl-2-(propan-2-ylamino)cyclohex-4-ene-1,3-dione
SMILESCC(C)NC1C(=O)C=CC(C)(C)C1=O
InChIInChI=1S/C11H17NO2/c1-7(2)12-9-8(13)5-6-11(3,4)10(9)14/h5-7,9,12H,1-4H3
InChIKeyARUBHORVFNUBHZ-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.09
Rot. Bonds2

About 6,6-dimethyl-2-(propan-2-ylamino)cyclohex-4-ene-1,3-dione

6,6-dimethyl-2-(propan-2-ylamino)cyclohex-4-ene-1,3-dione (PubChem CID 59518498) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 6,6-dimethyl-2-(propan-2-ylamino)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name6,6-dimethyl-2-(propan-2-ylamino)cyclohex-4-ene-1,3-dione
PubChem CID59518498
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name6,6-dimethyl-2-(propan-2-ylamino)cyclohex-4-ene-1,3-dione
SMILESCC(C)NC1C(=O)C=CC(C)(C)C1=O
InChIInChI=1S/C11H17NO2/c1-7(2)12-9-8(13)5-6-11(3,4)10(9)14/h5-7,9,12H,1-4H3
InChIKeyARUBHORVFNUBHZ-UHFFFAOYSA-N
XLogP1.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6,6-dimethyl-2-(propan-2-ylamino)cyclohex-4-ene-1,3-dione?
The IUPAC name of 6,6-dimethyl-2-(propan-2-ylamino)cyclohex-4-ene-1,3-dione (CID 59518498) is 6,6-dimethyl-2-(propan-2-ylamino)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 6,6-dimethyl-2-(propan-2-ylamino)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 6,6-dimethyl-2-(propan-2-ylamino)cyclohex-4-ene-1,3-dione is CC(C)NC1C(=O)C=CC(C)(C)C1=O.
What is the InChIKey of 6,6-dimethyl-2-(propan-2-ylamino)cyclohex-4-ene-1,3-dione?
The InChIKey is ARUBHORVFNUBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-7(2)12-9-8(13)5-6-11(3,4)10(9)14/h5-7,9,12H,1-4H3.
What are the key properties of 6,6-dimethyl-2-(propan-2-ylamino)cyclohex-4-ene-1,3-dione?
6,6-dimethyl-2-(propan-2-ylamino)cyclohex-4-ene-1,3-dione has a molecular weight of 195.26 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-(propan-2-ylamino)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 59518498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).