[3-dodecoxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C40H72NO7P — CID 165224975

About [3-dodecoxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-dodecoxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165224975) has the molecular formula C40H72NO7P and a molecular weight of 709.99 g/mol. Its IUPAC name is [3-dodecoxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-dodecoxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165224975
• Molecular Formula: C40H72NO7P
• Molecular Weight: 709.99 g/mol
• Exact Mass: 709.50
• IUPAC Name: [3-dodecoxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C40H72NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-40(42)48-39(38-47-49(43,44)46-36-34-41(3,4)5)37-45-35-32-30-28-26-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,25,27,39H,6-7,9,11-13,15,17-18,21,24,26,28-38H2,1-5H3/b10-8-,16-14-,20-19-,23-22-,27-25-
• InChIKey: HUJNCNYTCDBJDC-OULCNMDBSA-N
• XLogP: 9.97
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.99
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-dodecoxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-dodecoxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165224975) is [3-dodecoxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-dodecoxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-dodecoxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-dodecoxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is HUJNCNYTCDBJDC-OULCNMDBSA-N. The full InChI is InChI=1S/C40H72NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-40(42)48-39(38-47-49(43,44)46-36-34-41(3,4)5)37-45-35-32-30-28-26-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,25,27,39H,6-7,9,11-13,15,17-18,21,24,26,28-38H2,1-5H3/b10-8-,16-14-,20-19-,23-22-,27-25-.

What are the key properties of [3-dodecoxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-dodecoxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 709.99 g/mol, XLogP of 9.97, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-dodecoxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165224975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).