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

C17H25NO2 — CID 130327960

IUPAC5,5-dimethyl-2-[(2E)-2-(1-propylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione
SMILESCCCN1CCC/C1=C\C=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C17H25NO2/c1-4-9-18-10-5-6-13(18)7-8-14-15(19)11-17(2,3)12-16(14)20/h7-8H,4-6,9-12H2,1-3H3/b13-7+
InChIKeyBSVAKYUEFSTFFC-NTUHNPAUSA-N
MW275.39 g/mol
LogP3.26
Rot. Bonds3

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

5,5-dimethyl-2-[(2E)-2-(1-propylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione (PubChem CID 130327960) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(2E)-2-(1-propylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-[(2E)-2-(1-propylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione
PubChem CID130327960
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name5,5-dimethyl-2-[(2E)-2-(1-propylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione
SMILESCCCN1CCC/C1=C\C=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C17H25NO2/c1-4-9-18-10-5-6-13(18)7-8-14-15(19)11-17(2,3)12-16(14)20/h7-8H,4-6,9-12H2,1-3H3/b13-7+
InChIKeyBSVAKYUEFSTFFC-NTUHNPAUSA-N
XLogP3.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.26
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-propylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-[(2E)-2-(1-propylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione (CID 130327960) is 5,5-dimethyl-2-[(2E)-2-(1-propylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-[(2E)-2-(1-propylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-[(2E)-2-(1-propylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione is CCCN1CCC/C1=C\C=C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 5,5-dimethyl-2-[(2E)-2-(1-propylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione?
The InChIKey is BSVAKYUEFSTFFC-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H25NO2/c1-4-9-18-10-5-6-13(18)7-8-14-15(19)11-17(2,3)12-16(14)20/h7-8H,4-6,9-12H2,1-3H3/b13-7+.
What are the key properties of 5,5-dimethyl-2-[(2E)-2-(1-propylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione?
5,5-dimethyl-2-[(2E)-2-(1-propylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione has a molecular weight of 275.39 g/mol, XLogP of 3.26, 3 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-propylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 130327960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).