[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

C29H52NO8P — CID 165290574

IUPAC[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(C)=O
InChIInChI=1S/C29H52NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(33)36-25-28(32)26-38-39(34,35)37-24-23-30-27(2)31/h7-8,10-11,13-14,28,32H,3-6,9,12,15-26H2,1-2H3,(H,30,31)(H,34,35)/b8-7-,11-10-,14-13-
InChIKeyRUFYZLQSUWPKBI-JPFHKJGASA-N
MW573.71 g/mol
LogP6.31
Rot. Bonds26

About [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (PubChem CID 165290574) has the molecular formula C29H52NO8P and a molecular weight of 573.71 g/mol. Its IUPAC name is [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

Molecular Properties

Compound Name[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
PubChem CID165290574
Molecular FormulaC29H52NO8P
Molecular Weight573.71 g/mol
Exact Mass573.34
IUPAC Name[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(C)=O
InChIInChI=1S/C29H52NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(33)36-25-28(32)26-38-39(34,35)37-24-23-30-27(2)31/h7-8,10-11,13-14,28,32H,3-6,9,12,15-26H2,1-2H3,(H,30,31)(H,34,35)/b8-7-,11-10-,14-13-
InChIKeyRUFYZLQSUWPKBI-JPFHKJGASA-N
XLogP6.31
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.71
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z)-hexacosa-14,17,20-trienoate
CID 165192184
[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate
CID 165230485
[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 165331500
[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate
CID 165234314
[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate
CID 165285876
[3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
CID 165210819
[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] icosanoate
CID 165305445
[3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 165222086
[3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate
CID 165258236
[2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 165206764
[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
CID 165199921
[3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate
CID 165261452

Frequently Asked Questions

What is the IUPAC name of [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?
The IUPAC name of [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (CID 165290574) is [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.
What is the SMILES notation for [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?
The canonical SMILES for [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(C)=O.
What is the InChIKey of [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?
The InChIKey is RUFYZLQSUWPKBI-JPFHKJGASA-N. The full InChI is InChI=1S/C29H52NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(33)36-25-28(32)26-38-39(34,35)37-24-23-30-27(2)31/h7-8,10-11,13-14,28,32H,3-6,9,12,15-26H2,1-2H3,(H,30,31)(H,34,35)/b8-7-,11-10-,14-13-.
What are the key properties of [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?
[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate has a molecular weight of 573.71 g/mol, XLogP of 6.31, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is sourced from PubChem (CID 165290574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).