ethyl (2E,6E,10E,14E,18E)-3,7,11,15,19-pentamethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,6,10,14,18-pentaenoate

C31H49NO3 — CID 15069771

IUPACethyl (2E,6E,10E,14E,18E)-3,7,11,15,19-pentamethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,6,10,14,18-pentaenoate
SMILESCCOC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)N1CCCC1
InChIInChI=1S/C31H49NO3/c1-7-35-30(33)24-28(5)20-12-18-26(3)16-10-14-25(2)15-11-17-27(4)19-13-21-29(6)31(34)32-22-8-9-23-32/h14,17-18,21,24H,7-13,15-16,19-20,22-23H2,1-6H3/b25-14+,26-18+,27-17+,28-24+,29-21+
InChIKeyVSUCLJZUXQILGX-YDEWFDFWSA-N
MW483.74 g/mol
LogP8.02
Rot. Bonds15

About ethyl (2E,6E,10E,14E,18E)-3,7,11,15,19-pentamethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,6,10,14,18-pentaenoate

ethyl (2E,6E,10E,14E,18E)-3,7,11,15,19-pentamethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,6,10,14,18-pentaenoate (PubChem CID 15069771) has the molecular formula C31H49NO3 and a molecular weight of 483.74 g/mol. Its IUPAC name is ethyl (2E,6E,10E,14E,18E)-3,7,11,15,19-pentamethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,6,10,14,18-pentaenoate.

Molecular Properties

Compound Nameethyl (2E,6E,10E,14E,18E)-3,7,11,15,19-pentamethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,6,10,14,18-pentaenoate
PubChem CID15069771
Molecular FormulaC31H49NO3
Molecular Weight483.74 g/mol
Exact Mass483.37
IUPAC Nameethyl (2E,6E,10E,14E,18E)-3,7,11,15,19-pentamethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,6,10,14,18-pentaenoate
SMILESCCOC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)N1CCCC1
InChIInChI=1S/C31H49NO3/c1-7-35-30(33)24-28(5)20-12-18-26(3)16-10-14-25(2)15-11-17-27(4)19-13-21-29(6)31(34)32-22-8-9-23-32/h14,17-18,21,24H,7-13,15-16,19-20,22-23H2,1-6H3/b25-14+,26-18+,27-17+,28-24+,29-21+
InChIKeyVSUCLJZUXQILGX-YDEWFDFWSA-N
XLogP8.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.74
LogP ≤ 58.02
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'}

Analyze ethyl (2E,6E,10E,14E,18E)-3,7,11,15,19-pentamethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,6,10,14,18-pentaenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,6E,10E,14E,18E)-3,7,11,15,19-pentamethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,6,10,14,18-pentaenoate?
The IUPAC name of ethyl (2E,6E,10E,14E,18E)-3,7,11,15,19-pentamethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,6,10,14,18-pentaenoate (CID 15069771) is ethyl (2E,6E,10E,14E,18E)-3,7,11,15,19-pentamethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,6,10,14,18-pentaenoate.
What is the SMILES notation for ethyl (2E,6E,10E,14E,18E)-3,7,11,15,19-pentamethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,6,10,14,18-pentaenoate?
The canonical SMILES for ethyl (2E,6E,10E,14E,18E)-3,7,11,15,19-pentamethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,6,10,14,18-pentaenoate is CCOC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)N1CCCC1.
What is the InChIKey of ethyl (2E,6E,10E,14E,18E)-3,7,11,15,19-pentamethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,6,10,14,18-pentaenoate?
The InChIKey is VSUCLJZUXQILGX-YDEWFDFWSA-N. The full InChI is InChI=1S/C31H49NO3/c1-7-35-30(33)24-28(5)20-12-18-26(3)16-10-14-25(2)15-11-17-27(4)19-13-21-29(6)31(34)32-22-8-9-23-32/h14,17-18,21,24H,7-13,15-16,19-20,22-23H2,1-6H3/b25-14+,26-18+,27-17+,28-24+,29-21+.
What are the key properties of ethyl (2E,6E,10E,14E,18E)-3,7,11,15,19-pentamethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,6,10,14,18-pentaenoate?
ethyl (2E,6E,10E,14E,18E)-3,7,11,15,19-pentamethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,6,10,14,18-pentaenoate has a molecular weight of 483.74 g/mol, XLogP of 8.02, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,6E,10E,14E,18E)-3,7,11,15,19-pentamethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,6,10,14,18-pentaenoate is sourced from PubChem (CID 15069771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).