5,5-dimethyl-2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione

C15H21NO2 — CID 130327958

IUPAC5,5-dimethyl-2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione
SMILESCN1CCC/C1=C\C=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C15H21NO2/c1-15(2)9-13(17)12(14(18)10-15)7-6-11-5-4-8-16(11)3/h6-7H,4-5,8-10H2,1-3H3/b11-6+
InChIKeyAAIXNQXBOHXUEM-IZZDOVSWSA-N
MW247.34 g/mol
LogP2.48
Rot. Bonds1

About 5,5-dimethyl-2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione

5,5-dimethyl-2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione (PubChem CID 130327958) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione
PubChem CID130327958
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name5,5-dimethyl-2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione
SMILESCN1CCC/C1=C\C=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C15H21NO2/c1-15(2)9-13(17)12(14(18)10-15)7-6-11-5-4-8-16(11)3/h6-7H,4-5,8-10H2,1-3H3/b11-6+
InChIKeyAAIXNQXBOHXUEM-IZZDOVSWSA-N
XLogP2.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.48
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 5,5-dimethyl-2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione (CID 130327958) is 5,5-dimethyl-2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione is CN1CCC/C1=C\C=C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 5,5-dimethyl-2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione?
The InChIKey is AAIXNQXBOHXUEM-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H21NO2/c1-15(2)9-13(17)12(14(18)10-15)7-6-11-5-4-8-16(11)3/h6-7H,4-5,8-10H2,1-3H3/b11-6+.
What are the key properties of 5,5-dimethyl-2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione?
5,5-dimethyl-2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione has a molecular weight of 247.34 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 130327958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).