2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl (E)-4-oxopent-2-enoate

C29H41NO4 — CID 58349002

IUPAC2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl (E)-4-oxopent-2-enoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCOC(=O)/C=C/C(C)=O
InChIInChI=1S/C29H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(32)30-25-26-34-29(33)24-23-27(2)31/h4-5,7-8,10-11,13-14,16-17,19-20,23-24H,3,6,9,12,15,18,21-22,25-26H2,1-2H3,(H,30,32)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,24-23+
InChIKeyANYXHPSTJHCKNJ-CKDYJQHLSA-N
MW467.65 g/mol
LogP6.27
Rot. Bonds19

About 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl (E)-4-oxopent-2-enoate

2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl (E)-4-oxopent-2-enoate (PubChem CID 58349002) has the molecular formula C29H41NO4 and a molecular weight of 467.65 g/mol. Its IUPAC name is 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl (E)-4-oxopent-2-enoate.

Molecular Properties

Compound Name2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl (E)-4-oxopent-2-enoate
PubChem CID58349002
Molecular FormulaC29H41NO4
Molecular Weight467.65 g/mol
Exact Mass467.30
IUPAC Name2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl (E)-4-oxopent-2-enoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCOC(=O)/C=C/C(C)=O
InChIInChI=1S/C29H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(32)30-25-26-34-29(33)24-23-27(2)31/h4-5,7-8,10-11,13-14,16-17,19-20,23-24H,3,6,9,12,15,18,21-22,25-26H2,1-2H3,(H,30,32)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,24-23+
InChIKeyANYXHPSTJHCKNJ-CKDYJQHLSA-N
XLogP6.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl (E)-4-oxopent-2-enoate?
The IUPAC name of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl (E)-4-oxopent-2-enoate (CID 58349002) is 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl (E)-4-oxopent-2-enoate.
What is the SMILES notation for 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl (E)-4-oxopent-2-enoate?
The canonical SMILES for 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl (E)-4-oxopent-2-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCOC(=O)/C=C/C(C)=O.
What is the InChIKey of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl (E)-4-oxopent-2-enoate?
The InChIKey is ANYXHPSTJHCKNJ-CKDYJQHLSA-N. The full InChI is InChI=1S/C29H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(32)30-25-26-34-29(33)24-23-27(2)31/h4-5,7-8,10-11,13-14,16-17,19-20,23-24H,3,6,9,12,15,18,21-22,25-26H2,1-2H3,(H,30,32)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,24-23+.
What are the key properties of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl (E)-4-oxopent-2-enoate?
2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl (E)-4-oxopent-2-enoate has a molecular weight of 467.65 g/mol, XLogP of 6.27, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl (E)-4-oxopent-2-enoate is sourced from PubChem (CID 58349002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).