ethyl 3,7,11-trimethyl-12-oxo-12-pyrrolidin-1-yldodeca-2,6,10-trienoate

C21H33NO3 — CID 54430439

IUPACethyl 3,7,11-trimethyl-12-oxo-12-pyrrolidin-1-yldodeca-2,6,10-trienoate
SMILESCCOC(=O)C=C(C)CCC=C(C)CCC=C(C)C(=O)N1CCCC1
InChIInChI=1S/C21H33NO3/c1-5-25-20(23)16-18(3)12-8-10-17(2)11-9-13-19(4)21(24)22-14-6-7-15-22/h10,13,16H,5-9,11-12,14-15H2,1-4H3
InChIKeyWHCAXAGADMINRC-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.57
Rot. Bonds9

About ethyl 3,7,11-trimethyl-12-oxo-12-pyrrolidin-1-yldodeca-2,6,10-trienoate

ethyl 3,7,11-trimethyl-12-oxo-12-pyrrolidin-1-yldodeca-2,6,10-trienoate (PubChem CID 54430439) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is ethyl 3,7,11-trimethyl-12-oxo-12-pyrrolidin-1-yldodeca-2,6,10-trienoate.

Molecular Properties

Compound Nameethyl 3,7,11-trimethyl-12-oxo-12-pyrrolidin-1-yldodeca-2,6,10-trienoate
PubChem CID54430439
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Nameethyl 3,7,11-trimethyl-12-oxo-12-pyrrolidin-1-yldodeca-2,6,10-trienoate
SMILESCCOC(=O)C=C(C)CCC=C(C)CCC=C(C)C(=O)N1CCCC1
InChIInChI=1S/C21H33NO3/c1-5-25-20(23)16-18(3)12-8-10-17(2)11-9-13-19(4)21(24)22-14-6-7-15-22/h10,13,16H,5-9,11-12,14-15H2,1-4H3
InChIKeyWHCAXAGADMINRC-UHFFFAOYSA-N
XLogP4.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,7,11-trimethyl-12-oxo-12-pyrrolidin-1-yldodeca-2,6,10-trienoate?
The IUPAC name of ethyl 3,7,11-trimethyl-12-oxo-12-pyrrolidin-1-yldodeca-2,6,10-trienoate (CID 54430439) is ethyl 3,7,11-trimethyl-12-oxo-12-pyrrolidin-1-yldodeca-2,6,10-trienoate.
What is the SMILES notation for ethyl 3,7,11-trimethyl-12-oxo-12-pyrrolidin-1-yldodeca-2,6,10-trienoate?
The canonical SMILES for ethyl 3,7,11-trimethyl-12-oxo-12-pyrrolidin-1-yldodeca-2,6,10-trienoate is CCOC(=O)C=C(C)CCC=C(C)CCC=C(C)C(=O)N1CCCC1.
What is the InChIKey of ethyl 3,7,11-trimethyl-12-oxo-12-pyrrolidin-1-yldodeca-2,6,10-trienoate?
The InChIKey is WHCAXAGADMINRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-5-25-20(23)16-18(3)12-8-10-17(2)11-9-13-19(4)21(24)22-14-6-7-15-22/h10,13,16H,5-9,11-12,14-15H2,1-4H3.
What are the key properties of ethyl 3,7,11-trimethyl-12-oxo-12-pyrrolidin-1-yldodeca-2,6,10-trienoate?
ethyl 3,7,11-trimethyl-12-oxo-12-pyrrolidin-1-yldodeca-2,6,10-trienoate has a molecular weight of 347.50 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,7,11-trimethyl-12-oxo-12-pyrrolidin-1-yldodeca-2,6,10-trienoate is sourced from PubChem (CID 54430439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).