[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (Z)-tetradec-9-enoate

C35H66NO7P — CID 138182478

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (Z)-tetradec-9-enoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (Z)-tetradec-9-enoate (PubChem CID 138182478) has the molecular formula C35H66NO7P and a molecular weight of 643.89 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (Z)-tetradec-9-enoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (Z)-tetradec-9-enoate
• PubChem CID: 138182478
• Molecular Formula: C35H66NO7P
• Molecular Weight: 643.89 g/mol
• Exact Mass: 643.46
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (Z)-tetradec-9-enoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCC
• InChI: InChI=1S/C35H66NO7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-30-40-32-34(33-42-44(38,39)41-31-29-36)43-35(37)28-26-24-22-20-18-14-12-10-8-6-4-2/h7,9-10,12-13,15,34H,3-6,8,11,14,16-33,36H2,1-2H3,(H,38,39)/b9-7-,12-10-,15-13-
• InChIKey: IYSBMHGTQYUYKQ-QEDRVWHJSA-N
• XLogP: 9.52
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.89
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	2
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-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (Z)-tetradec-9-enoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (Z)-tetradec-9-enoate (CID 138182478) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (Z)-tetradec-9-enoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (Z)-tetradec-9-enoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (Z)-tetradec-9-enoate is CCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (Z)-tetradec-9-enoate?

The InChIKey is IYSBMHGTQYUYKQ-QEDRVWHJSA-N. The full InChI is InChI=1S/C35H66NO7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-30-40-32-34(33-42-44(38,39)41-31-29-36)43-35(37)28-26-24-22-20-18-14-12-10-8-6-4-2/h7,9-10,12-13,15,34H,3-6,8,11,14,16-33,36H2,1-2H3,(H,38,39)/b9-7-,12-10-,15-13-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (Z)-tetradec-9-enoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (Z)-tetradec-9-enoate has a molecular weight of 643.89 g/mol, XLogP of 9.52, 33 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (Z)-tetradec-9-enoate is sourced from PubChem (CID 138182478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).