ethyl (2E,6E,10E,14E,18E)-20-(diethylamino)-3,7,11,15,19-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoate

C31H51NO3 — CID 15069768

IUPACethyl (2E,6E,10E,14E,18E)-20-(diethylamino)-3,7,11,15,19-pentamethyl-20-oxoicosa-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)N(CC)CC
InChIInChI=1S/C31H51NO3/c1-9-32(10-2)31(34)29(8)23-15-21-27(6)19-13-17-25(4)16-12-18-26(5)20-14-22-28(7)24-30(33)35-11-3/h16,19-20,23-24H,9-15,17-18,21-22H2,1-8H3/b25-16+,26-20+,27-19+,28-24+,29-23+
InChIKeyXGUKLMMKWSSQTN-PZLSAGOFSA-N
MW485.75 g/mol
LogP8.27
Rot. Bonds17

About ethyl (2E,6E,10E,14E,18E)-20-(diethylamino)-3,7,11,15,19-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoate

ethyl (2E,6E,10E,14E,18E)-20-(diethylamino)-3,7,11,15,19-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoate (PubChem CID 15069768) has the molecular formula C31H51NO3 and a molecular weight of 485.75 g/mol. Its IUPAC name is ethyl (2E,6E,10E,14E,18E)-20-(diethylamino)-3,7,11,15,19-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoate.

Molecular Properties

Compound Nameethyl (2E,6E,10E,14E,18E)-20-(diethylamino)-3,7,11,15,19-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoate
PubChem CID15069768
Molecular FormulaC31H51NO3
Molecular Weight485.75 g/mol
Exact Mass485.39
IUPAC Nameethyl (2E,6E,10E,14E,18E)-20-(diethylamino)-3,7,11,15,19-pentamethyl-20-oxoicosa-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)N(CC)CC
InChIInChI=1S/C31H51NO3/c1-9-32(10-2)31(34)29(8)23-15-21-27(6)19-13-17-25(4)16-12-18-26(5)20-14-22-28(7)24-30(33)35-11-3/h16,19-20,23-24H,9-15,17-18,21-22H2,1-8H3/b25-16+,26-20+,27-19+,28-24+,29-23+
InChIKeyXGUKLMMKWSSQTN-PZLSAGOFSA-N
XLogP8.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.75
LogP ≤ 58.27
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)-20-(diethylamino)-3,7,11,15,19-pentamethyl-20-oxoicosa-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)-20-(diethylamino)-3,7,11,15,19-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoate?
The IUPAC name of ethyl (2E,6E,10E,14E,18E)-20-(diethylamino)-3,7,11,15,19-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoate (CID 15069768) is ethyl (2E,6E,10E,14E,18E)-20-(diethylamino)-3,7,11,15,19-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoate.
What is the SMILES notation for ethyl (2E,6E,10E,14E,18E)-20-(diethylamino)-3,7,11,15,19-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoate?
The canonical SMILES for ethyl (2E,6E,10E,14E,18E)-20-(diethylamino)-3,7,11,15,19-pentamethyl-20-oxoicosa-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)N(CC)CC.
What is the InChIKey of ethyl (2E,6E,10E,14E,18E)-20-(diethylamino)-3,7,11,15,19-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoate?
The InChIKey is XGUKLMMKWSSQTN-PZLSAGOFSA-N. The full InChI is InChI=1S/C31H51NO3/c1-9-32(10-2)31(34)29(8)23-15-21-27(6)19-13-17-25(4)16-12-18-26(5)20-14-22-28(7)24-30(33)35-11-3/h16,19-20,23-24H,9-15,17-18,21-22H2,1-8H3/b25-16+,26-20+,27-19+,28-24+,29-23+.
What are the key properties of ethyl (2E,6E,10E,14E,18E)-20-(diethylamino)-3,7,11,15,19-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoate?
ethyl (2E,6E,10E,14E,18E)-20-(diethylamino)-3,7,11,15,19-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoate has a molecular weight of 485.75 g/mol, XLogP of 8.27, 17 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)-20-(diethylamino)-3,7,11,15,19-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoate is sourced from PubChem (CID 15069768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).