[1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate

C41H75O10P — CID 138303618

About [1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate

[1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate (PubChem CID 138303618) has the molecular formula C41H75O10P and a molecular weight of 759.01 g/mol. Its IUPAC name is [1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate
• PubChem CID: 138303618
• Molecular Formula: C41H75O10P
• Molecular Weight: 759.01 g/mol
• Exact Mass: 758.51
• IUPAC Name: [1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C41H75O10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-41(45)51-39(35-43)37-49-52(46,47)48-36-38(34-42)50-40(44)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h13-16,18-19,38-39,42-43H,3-12,17,20-37H2,1-2H3,(H,46,47)/b15-13-,16-14-,19-18-
• InChIKey: YEEJSQWAXOKIST-OBMQDGOVSA-N
• XLogP: 10.39
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.01
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The IUPAC name of [1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate (CID 138303618) is [1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate.

What is the SMILES notation for [1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The canonical SMILES for [1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCC/C=C\CCCCCC.

What is the InChIKey of [1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The InChIKey is YEEJSQWAXOKIST-OBMQDGOVSA-N. The full InChI is InChI=1S/C41H75O10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-41(45)51-39(35-43)37-49-52(46,47)48-36-38(34-42)50-40(44)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h13-16,18-19,38-39,42-43H,3-12,17,20-37H2,1-2H3,(H,46,47)/b15-13-,16-14-,19-18-.

What are the key properties of [1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

[1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate has a molecular weight of 759.01 g/mol, XLogP of 10.39, 38 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate is sourced from PubChem (CID 138303618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).