[2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] propanoate

C28H52NO8P — CID 165202630

IUPAC[2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] propanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CC
InChIInChI=1S/C28H52NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)29-22-23-36-38(33,34)37-25-26(30)24-35-28(32)4-2/h8-9,11-12,26,30H,3-7,10,13-25H2,1-2H3,(H,29,31)(H,33,34)/b9-8-,12-11-
InChIKeyDJAYOZLUTGFUIZ-MURFETPASA-N
MW561.70 g/mol
LogP6.14
Rot. Bonds26

About [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] propanoate

[2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] propanoate (PubChem CID 165202630) has the molecular formula C28H52NO8P and a molecular weight of 561.70 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] propanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] propanoate
PubChem CID165202630
Molecular FormulaC28H52NO8P
Molecular Weight561.70 g/mol
Exact Mass561.34
IUPAC Name[2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] propanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CC
InChIInChI=1S/C28H52NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)29-22-23-36-38(33,34)37-25-26(30)24-35-28(32)4-2/h8-9,11-12,26,30H,3-7,10,13-25H2,1-2H3,(H,29,31)(H,33,34)/b9-8-,12-11-
InChIKeyDJAYOZLUTGFUIZ-MURFETPASA-N
XLogP6.14
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 56.14
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-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate
CID 165194066
[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
[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate
CID 165248335
[2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
CID 165253831
[3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
CID 165270213
[2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
CID 165225410
[2-hydroxy-3-[hydroxy-[2-[[(Z)-pentadec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (14Z,17Z,20Z)-hexacosa-14,17,20-trienoate
CID 165329620
[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 165271094
[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 [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] propanoate?
The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] propanoate (CID 165202630) is [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] propanoate.
What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] propanoate?
The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] propanoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CC.
What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] propanoate?
The InChIKey is DJAYOZLUTGFUIZ-MURFETPASA-N. The full InChI is InChI=1S/C28H52NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)29-22-23-36-38(33,34)37-25-26(30)24-35-28(32)4-2/h8-9,11-12,26,30H,3-7,10,13-25H2,1-2H3,(H,29,31)(H,33,34)/b9-8-,12-11-.
What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] propanoate?
[2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] propanoate has a molecular weight of 561.70 g/mol, XLogP of 6.14, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] propanoate is sourced from PubChem (CID 165202630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).