2-(dimethylaminomethylidene)-5-propylcyclohexane-1,3-dione

C12H19NO2 — CID 146648039

IUPAC2-(dimethylaminomethylidene)-5-propylcyclohexane-1,3-dione
SMILESCCCC1CC(=O)C(=CN(C)C)C(=O)C1
InChIInChI=1S/C12H19NO2/c1-4-5-9-6-11(14)10(8-13(2)3)12(15)7-9/h8-9H,4-7H2,1-3H3/b10-8-
InChIKeyUWKWPCBTWDPZSD-NTMALXAHSA-N
MW209.29 g/mol
LogP1.78
Rot. Bonds3

About 2-(dimethylaminomethylidene)-5-propylcyclohexane-1,3-dione

2-(dimethylaminomethylidene)-5-propylcyclohexane-1,3-dione (PubChem CID 146648039) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-(dimethylaminomethylidene)-5-propylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(dimethylaminomethylidene)-5-propylcyclohexane-1,3-dione
PubChem CID146648039
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name2-(dimethylaminomethylidene)-5-propylcyclohexane-1,3-dione
SMILESCCCC1CC(=O)C(=CN(C)C)C(=O)C1
InChIInChI=1S/C12H19NO2/c1-4-5-9-6-11(14)10(8-13(2)3)12(15)7-9/h8-9H,4-7H2,1-3H3/b10-8-
InChIKeyUWKWPCBTWDPZSD-NTMALXAHSA-N
XLogP1.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylaminomethylidene)-5-propylcyclohexane-1,3-dione?
The IUPAC name of 2-(dimethylaminomethylidene)-5-propylcyclohexane-1,3-dione (CID 146648039) is 2-(dimethylaminomethylidene)-5-propylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(dimethylaminomethylidene)-5-propylcyclohexane-1,3-dione?
The canonical SMILES for 2-(dimethylaminomethylidene)-5-propylcyclohexane-1,3-dione is CCCC1CC(=O)C(=CN(C)C)C(=O)C1.
What is the InChIKey of 2-(dimethylaminomethylidene)-5-propylcyclohexane-1,3-dione?
The InChIKey is UWKWPCBTWDPZSD-NTMALXAHSA-N. The full InChI is InChI=1S/C12H19NO2/c1-4-5-9-6-11(14)10(8-13(2)3)12(15)7-9/h8-9H,4-7H2,1-3H3/b10-8-.
What are the key properties of 2-(dimethylaminomethylidene)-5-propylcyclohexane-1,3-dione?
2-(dimethylaminomethylidene)-5-propylcyclohexane-1,3-dione has a molecular weight of 209.29 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylaminomethylidene)-5-propylcyclohexane-1,3-dione is sourced from PubChem (CID 146648039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).