[1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-hexadec-9-enoate

C34H63O8P — CID 138233693

About [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-hexadec-9-enoate

[1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-hexadec-9-enoate (PubChem CID 138233693) has the molecular formula C34H63O8P and a molecular weight of 630.84 g/mol. Its IUPAC name is [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-hexadec-9-enoate.

Molecular Properties

• Compound Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-hexadec-9-enoate
• PubChem CID: 138233693
• Molecular Formula: C34H63O8P
• Molecular Weight: 630.84 g/mol
• Exact Mass: 630.43
• IUPAC Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-hexadec-9-enoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OC)OC(=O)CCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C34H63O8P/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-29-34(36)42-32(31-41-43(37,38)39-3)30-40-33(35)28-26-24-22-20-18-15-13-11-9-7-5-2/h11,13-14,16,32H,4-10,12,15,17-31H2,1-3H3,(H,37,38)/b13-11-,16-14-
• InChIKey: PCIACUZOSXFDBH-IEFDFHFWSA-N
• XLogP: 9.94
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.84
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-hexadec-9-enoate?

The IUPAC name of [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-hexadec-9-enoate (CID 138233693) is [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-hexadec-9-enoate.

What is the SMILES notation for [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-hexadec-9-enoate?

The canonical SMILES for [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-hexadec-9-enoate is CCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OC)OC(=O)CCCCCCC/C=C\CCCCCC.

What is the InChIKey of [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-hexadec-9-enoate?

The InChIKey is PCIACUZOSXFDBH-IEFDFHFWSA-N. The full InChI is InChI=1S/C34H63O8P/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-29-34(36)42-32(31-41-43(37,38)39-3)30-40-33(35)28-26-24-22-20-18-15-13-11-9-7-5-2/h11,13-14,16,32H,4-10,12,15,17-31H2,1-3H3,(H,37,38)/b13-11-,16-14-.

What are the key properties of [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-hexadec-9-enoate?

[1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-hexadec-9-enoate has a molecular weight of 630.84 g/mol, XLogP of 9.94, 31 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-hexadec-9-enoate is sourced from PubChem (CID 138233693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).