[(Z)-18-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C45H77NO5 — CID 170015622

About [(Z)-18-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[(Z)-18-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 170015622) has the molecular formula C45H77NO5 and a molecular weight of 712.11 g/mol. Its IUPAC name is [(Z)-18-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(Z)-18-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 170015622
• Molecular Formula: C45H77NO5
• Molecular Weight: 712.11 g/mol
• Exact Mass: 711.58
• IUPAC Name: [(Z)-18-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C/C=C\CCCCCCCCOC(=O)CCN(CC)CCO)CCCCCC
• InChI: InChI=1S/C45H77NO5/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-23-26-29-33-37-45(49)51-43(35-31-10-8-5-2)36-32-28-25-22-21-24-27-30-34-42-50-44(48)38-39-46(6-3)40-41-47/h7,9,12-13,15-16,18-19,23,26,28,32,43,47H,4-6,8,10-11,14,17,20-22,24-25,27,29-31,33-42H2,1-3H3/b9-7-,13-12-,16-15-,19-18-,26-23-,32-28-
• InChIKey: KBLSGHFAVDHBHV-LKWYGCSLSA-N
• XLogP: 11.71
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.11
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(Z)-18-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [(Z)-18-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 170015622) is [(Z)-18-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [(Z)-18-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [(Z)-18-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C/C=C\CCCCCCCCOC(=O)CCN(CC)CCO)CCCCCC.

What is the InChIKey of [(Z)-18-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is KBLSGHFAVDHBHV-LKWYGCSLSA-N. The full InChI is InChI=1S/C45H77NO5/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-23-26-29-33-37-45(49)51-43(35-31-10-8-5-2)36-32-28-25-22-21-24-27-30-34-42-50-44(48)38-39-46(6-3)40-41-47/h7,9,12-13,15-16,18-19,23,26,28,32,43,47H,4-6,8,10-11,14,17,20-22,24-25,27,29-31,33-42H2,1-3H3/b9-7-,13-12-,16-15-,19-18-,26-23-,32-28-.

What are the key properties of [(Z)-18-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

[(Z)-18-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 712.11 g/mol, XLogP of 11.71, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-18-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 170015622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).