8-(3-tert-butyl-2,5-dimethylidenepyrrolidin-1-yl)-2,2-dimethyloctan-3-one

C20H35NO — CID 175626973

IUPAC8-(3-tert-butyl-2,5-dimethylidenepyrrolidin-1-yl)-2,2-dimethyloctan-3-one
SMILESC=C1CC(C(C)(C)C)C(=C)N1CCCCCC(=O)C(C)(C)C
InChIInChI=1S/C20H35NO/c1-15-14-17(19(3,4)5)16(2)21(15)13-11-9-10-12-18(22)20(6,7)8/h17H,1-2,9-14H2,3-8H3
InChIKeyDJDMIHHPSGTFEZ-UHFFFAOYSA-N
MW305.51 g/mol
LogP5.56
Rot. Bonds6

About 8-(3-tert-butyl-2,5-dimethylidenepyrrolidin-1-yl)-2,2-dimethyloctan-3-one

8-(3-tert-butyl-2,5-dimethylidenepyrrolidin-1-yl)-2,2-dimethyloctan-3-one (PubChem CID 175626973) has the molecular formula C20H35NO and a molecular weight of 305.51 g/mol. Its IUPAC name is 8-(3-tert-butyl-2,5-dimethylidenepyrrolidin-1-yl)-2,2-dimethyloctan-3-one.

Molecular Properties

Compound Name8-(3-tert-butyl-2,5-dimethylidenepyrrolidin-1-yl)-2,2-dimethyloctan-3-one
PubChem CID175626973
Molecular FormulaC20H35NO
Molecular Weight305.51 g/mol
Exact Mass305.27
IUPAC Name8-(3-tert-butyl-2,5-dimethylidenepyrrolidin-1-yl)-2,2-dimethyloctan-3-one
SMILESC=C1CC(C(C)(C)C)C(=C)N1CCCCCC(=O)C(C)(C)C
InChIInChI=1S/C20H35NO/c1-15-14-17(19(3,4)5)16(2)21(15)13-11-9-10-12-18(22)20(6,7)8/h17H,1-2,9-14H2,3-8H3
InChIKeyDJDMIHHPSGTFEZ-UHFFFAOYSA-N
XLogP5.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.51
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-tert-butyl-2,5-dimethylidenepyrrolidin-1-yl)-2,2-dimethyloctan-3-one?
The IUPAC name of 8-(3-tert-butyl-2,5-dimethylidenepyrrolidin-1-yl)-2,2-dimethyloctan-3-one (CID 175626973) is 8-(3-tert-butyl-2,5-dimethylidenepyrrolidin-1-yl)-2,2-dimethyloctan-3-one.
What is the SMILES notation for 8-(3-tert-butyl-2,5-dimethylidenepyrrolidin-1-yl)-2,2-dimethyloctan-3-one?
The canonical SMILES for 8-(3-tert-butyl-2,5-dimethylidenepyrrolidin-1-yl)-2,2-dimethyloctan-3-one is C=C1CC(C(C)(C)C)C(=C)N1CCCCCC(=O)C(C)(C)C.
What is the InChIKey of 8-(3-tert-butyl-2,5-dimethylidenepyrrolidin-1-yl)-2,2-dimethyloctan-3-one?
The InChIKey is DJDMIHHPSGTFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO/c1-15-14-17(19(3,4)5)16(2)21(15)13-11-9-10-12-18(22)20(6,7)8/h17H,1-2,9-14H2,3-8H3.
What are the key properties of 8-(3-tert-butyl-2,5-dimethylidenepyrrolidin-1-yl)-2,2-dimethyloctan-3-one?
8-(3-tert-butyl-2,5-dimethylidenepyrrolidin-1-yl)-2,2-dimethyloctan-3-one has a molecular weight of 305.51 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-tert-butyl-2,5-dimethylidenepyrrolidin-1-yl)-2,2-dimethyloctan-3-one is sourced from PubChem (CID 175626973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).