5,5-dimethyl-2-[(2E)-2-(5-methyl-1,4-dipropylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione

C21H33NO2 — CID 130327954

IUPAC5,5-dimethyl-2-[(2E)-2-(5-methyl-1,4-dipropylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione
SMILESCCCC1C/C(=C\C=C2C(=O)CC(C)(C)CC2=O)N(CCC)C1C
InChIInChI=1S/C21H33NO2/c1-6-8-16-12-17(22(11-7-2)15(16)3)9-10-18-19(23)13-21(4,5)14-20(18)24/h9-10,15-16H,6-8,11-14H2,1-5H3/b17-9+
InChIKeyOWGXOEKJPWMKPQ-RQZCQDPDSA-N
MW331.50 g/mol
LogP4.68
Rot. Bonds5

About 5,5-dimethyl-2-[(2E)-2-(5-methyl-1,4-dipropylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione

5,5-dimethyl-2-[(2E)-2-(5-methyl-1,4-dipropylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione (PubChem CID 130327954) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(2E)-2-(5-methyl-1,4-dipropylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-[(2E)-2-(5-methyl-1,4-dipropylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione
PubChem CID130327954
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name5,5-dimethyl-2-[(2E)-2-(5-methyl-1,4-dipropylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione
SMILESCCCC1C/C(=C\C=C2C(=O)CC(C)(C)CC2=O)N(CCC)C1C
InChIInChI=1S/C21H33NO2/c1-6-8-16-12-17(22(11-7-2)15(16)3)9-10-18-19(23)13-21(4,5)14-20(18)24/h9-10,15-16H,6-8,11-14H2,1-5H3/b17-9+
InChIKeyOWGXOEKJPWMKPQ-RQZCQDPDSA-N
XLogP4.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.68
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-(5-methyl-1,4-dipropylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-[(2E)-2-(5-methyl-1,4-dipropylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione (CID 130327954) is 5,5-dimethyl-2-[(2E)-2-(5-methyl-1,4-dipropylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-[(2E)-2-(5-methyl-1,4-dipropylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-[(2E)-2-(5-methyl-1,4-dipropylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione is CCCC1C/C(=C\C=C2C(=O)CC(C)(C)CC2=O)N(CCC)C1C.
What is the InChIKey of 5,5-dimethyl-2-[(2E)-2-(5-methyl-1,4-dipropylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione?
The InChIKey is OWGXOEKJPWMKPQ-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H33NO2/c1-6-8-16-12-17(22(11-7-2)15(16)3)9-10-18-19(23)13-21(4,5)14-20(18)24/h9-10,15-16H,6-8,11-14H2,1-5H3/b17-9+.
What are the key properties of 5,5-dimethyl-2-[(2E)-2-(5-methyl-1,4-dipropylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione?
5,5-dimethyl-2-[(2E)-2-(5-methyl-1,4-dipropylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione has a molecular weight of 331.50 g/mol, XLogP of 4.68, 5 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-(5-methyl-1,4-dipropylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 130327954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).