[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosa-8,11,14-trienoate

C25H46NO7P — CID 75958069

IUPAC[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosa-8,11,14-trienoate
SMILESCCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN
InChIInChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h6-7,9-10,12-13,24,27H,2-5,8,11,14-23,26H2,1H3,(H,29,30)
InChIKeyRNWSKZCVPICGIX-UHFFFAOYSA-N
MW503.62 g/mol
LogP5.35
Rot. Bonds23

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosa-8,11,14-trienoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosa-8,11,14-trienoate (PubChem CID 75958069) has the molecular formula C25H46NO7P and a molecular weight of 503.62 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosa-8,11,14-trienoate.

Molecular Properties

Compound Name[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosa-8,11,14-trienoate
PubChem CID75958069
Molecular FormulaC25H46NO7P
Molecular Weight503.62 g/mol
Exact Mass503.30
IUPAC Name[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosa-8,11,14-trienoate
SMILESCCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN
InChIInChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h6-7,9-10,12-13,24,27H,2-5,8,11,14-23,26H2,1H3,(H,29,30)
InChIKeyRNWSKZCVPICGIX-UHFFFAOYSA-N
XLogP5.35
TPSA128.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.35
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-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate
CID 138208698
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoate
CID 58177716
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (E)-heptadec-9-enoate
CID 134747276
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate
CID 164503775
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
CID 165252014
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate
CID 165192410
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate
CID 165283233
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate
CID 165184748
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate
CID 165281633
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoate
CID 165220210
[3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate
CID 165328905
[3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate
CID 165333409

Frequently Asked Questions

What is the IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosa-8,11,14-trienoate?
The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosa-8,11,14-trienoate (CID 75958069) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosa-8,11,14-trienoate.
What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosa-8,11,14-trienoate?
The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosa-8,11,14-trienoate is CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN.
What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosa-8,11,14-trienoate?
The InChIKey is RNWSKZCVPICGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h6-7,9-10,12-13,24,27H,2-5,8,11,14-23,26H2,1H3,(H,29,30).
What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosa-8,11,14-trienoate?
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosa-8,11,14-trienoate has a molecular weight of 503.62 g/mol, XLogP of 5.35, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosa-8,11,14-trienoate is sourced from PubChem (CID 75958069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).