1-(2,5-dimethylpyrrolidin-1-yl)-3,4-di(ethylidene)hept-6-en-1-one

C17H27NO — CID 123228358

IUPAC1-(2,5-dimethylpyrrolidin-1-yl)-3,4-di(ethylidene)hept-6-en-1-one
SMILESC=CCC(=CC)C(=CC)CC(=O)N1C(C)CCC1C
InChIInChI=1S/C17H27NO/c1-6-9-15(7-2)16(8-3)12-17(19)18-13(4)10-11-14(18)5/h6-8,13-14H,1,9-12H2,2-5H3
InChIKeyJVQBJMOTUCTWGG-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.24
Rot. Bonds5

About 1-(2,5-dimethylpyrrolidin-1-yl)-3,4-di(ethylidene)hept-6-en-1-one

1-(2,5-dimethylpyrrolidin-1-yl)-3,4-di(ethylidene)hept-6-en-1-one (PubChem CID 123228358) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-(2,5-dimethylpyrrolidin-1-yl)-3,4-di(ethylidene)hept-6-en-1-one.

Molecular Properties

Compound Name1-(2,5-dimethylpyrrolidin-1-yl)-3,4-di(ethylidene)hept-6-en-1-one
PubChem CID123228358
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name1-(2,5-dimethylpyrrolidin-1-yl)-3,4-di(ethylidene)hept-6-en-1-one
SMILESC=CCC(=CC)C(=CC)CC(=O)N1C(C)CCC1C
InChIInChI=1S/C17H27NO/c1-6-9-15(7-2)16(8-3)12-17(19)18-13(4)10-11-14(18)5/h6-8,13-14H,1,9-12H2,2-5H3
InChIKeyJVQBJMOTUCTWGG-UHFFFAOYSA-N
XLogP4.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylpyrrolidin-1-yl)-3,4-di(ethylidene)hept-6-en-1-one?
The IUPAC name of 1-(2,5-dimethylpyrrolidin-1-yl)-3,4-di(ethylidene)hept-6-en-1-one (CID 123228358) is 1-(2,5-dimethylpyrrolidin-1-yl)-3,4-di(ethylidene)hept-6-en-1-one.
What is the SMILES notation for 1-(2,5-dimethylpyrrolidin-1-yl)-3,4-di(ethylidene)hept-6-en-1-one?
The canonical SMILES for 1-(2,5-dimethylpyrrolidin-1-yl)-3,4-di(ethylidene)hept-6-en-1-one is C=CCC(=CC)C(=CC)CC(=O)N1C(C)CCC1C.
What is the InChIKey of 1-(2,5-dimethylpyrrolidin-1-yl)-3,4-di(ethylidene)hept-6-en-1-one?
The InChIKey is JVQBJMOTUCTWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-6-9-15(7-2)16(8-3)12-17(19)18-13(4)10-11-14(18)5/h6-8,13-14H,1,9-12H2,2-5H3.
What are the key properties of 1-(2,5-dimethylpyrrolidin-1-yl)-3,4-di(ethylidene)hept-6-en-1-one?
1-(2,5-dimethylpyrrolidin-1-yl)-3,4-di(ethylidene)hept-6-en-1-one has a molecular weight of 261.41 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylpyrrolidin-1-yl)-3,4-di(ethylidene)hept-6-en-1-one is sourced from PubChem (CID 123228358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).