[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate

C35H67O8P — CID 138241929

About [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate

[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate (PubChem CID 138241929) has the molecular formula C35H67O8P and a molecular weight of 646.89 g/mol. Its IUPAC name is [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
• PubChem CID: 138241929
• Molecular Formula: C35H67O8P
• Molecular Weight: 646.89 g/mol
• Exact Mass: 646.46
• IUPAC Name: [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC
• InChI: InChI=1S/C35H67O8P/c1-4-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)41-6-3)31-40-34(36)29-27-25-23-21-14-12-10-8-5-2/h17-18,33H,4-16,19-32H2,1-3H3,(H,38,39)/b18-17-
• InChIKey: QBJIHALDTSGYIH-ZCXUNETKSA-N
• XLogP: 10.55
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.89
LogP ≤ 5	10.55
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-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The IUPAC name of [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate (CID 138241929) is [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC.

What is the InChIKey of [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The InChIKey is QBJIHALDTSGYIH-ZCXUNETKSA-N. The full InChI is InChI=1S/C35H67O8P/c1-4-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)41-6-3)31-40-34(36)29-27-25-23-21-14-12-10-8-5-2/h17-18,33H,4-16,19-32H2,1-3H3,(H,38,39)/b18-17-.

What are the key properties of [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate?

[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 646.89 g/mol, XLogP of 10.55, 33 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 138241929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).