[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-heptadec-7-enoate

C38H70NO8P — CID 134763519

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-heptadec-7-enoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-heptadec-7-enoate (PubChem CID 134763519) has the molecular formula C38H70NO8P and a molecular weight of 699.95 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-heptadec-7-enoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-heptadec-7-enoate
• PubChem CID: 134763519
• Molecular Formula: C38H70NO8P
• Molecular Weight: 699.95 g/mol
• Exact Mass: 699.48
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-heptadec-7-enoate
• SMILES: CCCCCCCC/C=C/C/C=C/CCC(=O)OC(COC(=O)CCCCC/C=C/CCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C38H70NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39)47-38(41)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h18-21,25,27,36H,3-17,22-24,26,28-35,39H2,1-2H3,(H,42,43)/b20-19+,21-18+,27-25+
• InChIKey: RFFTUSSIFSNQQL-RTPLNMEESA-N
• XLogP: 10.21
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.95
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-heptadec-7-enoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-heptadec-7-enoate (CID 134763519) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-heptadec-7-enoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-heptadec-7-enoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-heptadec-7-enoate is CCCCCCCC/C=C/C/C=C/CCC(=O)OC(COC(=O)CCCCC/C=C/CCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-heptadec-7-enoate?

The InChIKey is RFFTUSSIFSNQQL-RTPLNMEESA-N. The full InChI is InChI=1S/C38H70NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39)47-38(41)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h18-21,25,27,36H,3-17,22-24,26,28-35,39H2,1-2H3,(H,42,43)/b20-19+,21-18+,27-25+.

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-heptadec-7-enoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-heptadec-7-enoate has a molecular weight of 699.95 g/mol, XLogP of 10.21, 35 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-heptadec-7-enoate is sourced from PubChem (CID 134763519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).