[1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate

C60H113O11P — CID 138129984

About [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate

[1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate (PubChem CID 138129984) has the molecular formula C60H113O11P and a molecular weight of 1041.53 g/mol. Its IUPAC name is [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate
• PubChem CID: 138129984
• Molecular Formula: C60H113O11P
• Molecular Weight: 1041.53 g/mol
• Exact Mass: 1040.80
• IUPAC Name: [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C60H113O11P/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-36-39-42-45-48-51-60(64)71-57(53-67-58(62)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2)55-69-72(65,66)68-54-56(52-61)70-59(63)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3/h20,23,25-26,56-57,61H,4-19,21-22,24,27-55H2,1-3H3,(H,65,66)/b23-20-,26-25-
• InChIKey: BSGVOJBZDSYORR-UOBUJMOASA-N
• XLogP: 17.82
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 57
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.53
LogP ≤ 5	17.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

The IUPAC name of [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate (CID 138129984) is [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate.

What is the SMILES notation for [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

The canonical SMILES for [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate is CCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

The InChIKey is BSGVOJBZDSYORR-UOBUJMOASA-N. The full InChI is InChI=1S/C60H113O11P/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-36-39-42-45-48-51-60(64)71-57(53-67-58(62)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2)55-69-72(65,66)68-54-56(52-61)70-59(63)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3/h20,23,25-26,56-57,61H,4-19,21-22,24,27-55H2,1-3H3,(H,65,66)/b23-20-,26-25-.

What are the key properties of [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

[1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate has a molecular weight of 1041.53 g/mol, XLogP of 17.82, 57 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate is sourced from PubChem (CID 138129984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).