3-[1,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propan-2-ylamino]propanoic acid

C42H69NO6 — CID 134263962

About 3-[1,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propan-2-ylamino]propanoic acid

3-[1,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propan-2-ylamino]propanoic acid (PubChem CID 134263962) has the molecular formula C42H69NO6 and a molecular weight of 684.02 g/mol. Its IUPAC name is 3-[1,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propan-2-ylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[1,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propan-2-ylamino]propanoic acid
• PubChem CID: 134263962
• Molecular Formula: C42H69NO6
• Molecular Weight: 684.02 g/mol
• Exact Mass: 683.51
• IUPAC Name: 3-[1,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propan-2-ylamino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)NCCC(=O)O
• InChI: InChI=1S/C42H69NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(46)48-37-39(43-36-35-40(44)45)38-49-42(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,39,43H,3-4,9-10,15-16,21-38H2,1-2H3,(H,44,45)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-
• InChIKey: XEVOQIWNFUAVLG-YTWBPVBXSA-N
• XLogP: 10.68
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.02
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	2
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 3-[1,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propan-2-ylamino]propanoic acid?

The IUPAC name of 3-[1,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propan-2-ylamino]propanoic acid (CID 134263962) is 3-[1,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propan-2-ylamino]propanoic acid.

What is the SMILES notation for 3-[1,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propan-2-ylamino]propanoic acid?

The canonical SMILES for 3-[1,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propan-2-ylamino]propanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)NCCC(=O)O.

What is the InChIKey of 3-[1,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propan-2-ylamino]propanoic acid?

The InChIKey is XEVOQIWNFUAVLG-YTWBPVBXSA-N. The full InChI is InChI=1S/C42H69NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(46)48-37-39(43-36-35-40(44)45)38-49-42(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,39,43H,3-4,9-10,15-16,21-38H2,1-2H3,(H,44,45)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-.

What are the key properties of 3-[1,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propan-2-ylamino]propanoic acid?

3-[1,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propan-2-ylamino]propanoic acid has a molecular weight of 684.02 g/mol, XLogP of 10.68, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propan-2-ylamino]propanoic acid is sourced from PubChem (CID 134263962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).