2-butanimidoyl-5,5-dimethylcyclohexane-1,3-dione

C12H19NO2 — CID 7307931

IUPAC2-butanimidoyl-5,5-dimethylcyclohexane-1,3-dione
SMILES[H]/N=C(\CCC)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C12H19NO2/c1-4-5-8(13)11-9(14)6-12(2,3)7-10(11)15/h11,13H,4-7H2,1-3H3/b13-8+
InChIKeyNCBHUCBMEMQYMG-MDWZMJQESA-N
MW209.29 g/mol
LogP2.38
Rot. Bonds3

About 2-butanimidoyl-5,5-dimethylcyclohexane-1,3-dione

2-butanimidoyl-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 7307931) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-butanimidoyl-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-butanimidoyl-5,5-dimethylcyclohexane-1,3-dione
PubChem CID7307931
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name2-butanimidoyl-5,5-dimethylcyclohexane-1,3-dione
SMILES[H]/N=C(\CCC)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C12H19NO2/c1-4-5-8(13)11-9(14)6-12(2,3)7-10(11)15/h11,13H,4-7H2,1-3H3/b13-8+
InChIKeyNCBHUCBMEMQYMG-MDWZMJQESA-N
XLogP2.38
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butanimidoyl-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-butanimidoyl-5,5-dimethylcyclohexane-1,3-dione (CID 7307931) is 2-butanimidoyl-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-butanimidoyl-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-butanimidoyl-5,5-dimethylcyclohexane-1,3-dione is [H]/N=C(\CCC)C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-butanimidoyl-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is NCBHUCBMEMQYMG-MDWZMJQESA-N. The full InChI is InChI=1S/C12H19NO2/c1-4-5-8(13)11-9(14)6-12(2,3)7-10(11)15/h11,13H,4-7H2,1-3H3/b13-8+.
What are the key properties of 2-butanimidoyl-5,5-dimethylcyclohexane-1,3-dione?
2-butanimidoyl-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 209.29 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanimidoyl-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 7307931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).