2-(C-ethyl-N-propylcarbonimidoyl)-5,5-dimethylcyclohexane-1,3-dione

C14H23NO2 — CID 7431725

IUPAC2-(C-ethyl-N-propylcarbonimidoyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCCC/N=C(\CC)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C14H23NO2/c1-5-7-15-10(6-2)13-11(16)8-14(3,4)9-12(13)17/h13H,5-9H2,1-4H3/b15-10+
InChIKeyZRPBTUCJPKXMKB-XNTDXEJSSA-N
MW237.34 g/mol
LogP2.82
Rot. Bonds4

About 2-(C-ethyl-N-propylcarbonimidoyl)-5,5-dimethylcyclohexane-1,3-dione

2-(C-ethyl-N-propylcarbonimidoyl)-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 7431725) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 2-(C-ethyl-N-propylcarbonimidoyl)-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(C-ethyl-N-propylcarbonimidoyl)-5,5-dimethylcyclohexane-1,3-dione
PubChem CID7431725
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name2-(C-ethyl-N-propylcarbonimidoyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCCC/N=C(\CC)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C14H23NO2/c1-5-7-15-10(6-2)13-11(16)8-14(3,4)9-12(13)17/h13H,5-9H2,1-4H3/b15-10+
InChIKeyZRPBTUCJPKXMKB-XNTDXEJSSA-N
XLogP2.82
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.82
H-Bond Donors ≤ 50
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-(C-ethyl-N-propylcarbonimidoyl)-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(C-ethyl-N-propylcarbonimidoyl)-5,5-dimethylcyclohexane-1,3-dione (CID 7431725) is 2-(C-ethyl-N-propylcarbonimidoyl)-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(C-ethyl-N-propylcarbonimidoyl)-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(C-ethyl-N-propylcarbonimidoyl)-5,5-dimethylcyclohexane-1,3-dione is CCC/N=C(\CC)C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-(C-ethyl-N-propylcarbonimidoyl)-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is ZRPBTUCJPKXMKB-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H23NO2/c1-5-7-15-10(6-2)13-11(16)8-14(3,4)9-12(13)17/h13H,5-9H2,1-4H3/b15-10+.
What are the key properties of 2-(C-ethyl-N-propylcarbonimidoyl)-5,5-dimethylcyclohexane-1,3-dione?
2-(C-ethyl-N-propylcarbonimidoyl)-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 237.34 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(C-ethyl-N-propylcarbonimidoyl)-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 7431725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).