2-[3-[bis(prop-2-enyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-5,5-dimethylcyclohexane-1,3-dione

C22H31NO2 — CID 58175105

IUPAC2-[3-[bis(prop-2-enyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESC=CCN(CC=C)C1=CC(=C2C(=O)CC(C)(C)CC2=O)CC(C)(C)C1
InChIInChI=1S/C22H31NO2/c1-7-9-23(10-8-2)17-11-16(12-21(3,4)13-17)20-18(24)14-22(5,6)15-19(20)25/h7-8,11H,1-2,9-10,12-15H2,3-6H3
InChIKeyZTWJIBSIRXBPQM-UHFFFAOYSA-N
MW341.50 g/mol
LogP4.62
Rot. Bonds5

About 2-[3-[bis(prop-2-enyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[3-[bis(prop-2-enyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 58175105) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-[3-[bis(prop-2-enyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[3-[bis(prop-2-enyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID58175105
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name2-[3-[bis(prop-2-enyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESC=CCN(CC=C)C1=CC(=C2C(=O)CC(C)(C)CC2=O)CC(C)(C)C1
InChIInChI=1S/C22H31NO2/c1-7-9-23(10-8-2)17-11-16(12-21(3,4)13-17)20-18(24)14-22(5,6)15-19(20)25/h7-8,11H,1-2,9-10,12-15H2,3-6H3
InChIKeyZTWJIBSIRXBPQM-UHFFFAOYSA-N
XLogP4.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[3-[bis(prop-2-enyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[3-[bis(prop-2-enyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 58175105) is 2-[3-[bis(prop-2-enyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[3-[bis(prop-2-enyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[3-[bis(prop-2-enyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-5,5-dimethylcyclohexane-1,3-dione is C=CCN(CC=C)C1=CC(=C2C(=O)CC(C)(C)CC2=O)CC(C)(C)C1.
What is the InChIKey of 2-[3-[bis(prop-2-enyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is ZTWJIBSIRXBPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-7-9-23(10-8-2)17-11-16(12-21(3,4)13-17)20-18(24)14-22(5,6)15-19(20)25/h7-8,11H,1-2,9-10,12-15H2,3-6H3.
What are the key properties of 2-[3-[bis(prop-2-enyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[3-[bis(prop-2-enyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 341.50 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(prop-2-enyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 58175105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).