[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate

C29H56NO7P — CID 138208698

IUPAC[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate
SMILESCCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN
InChIInChI=1S/C29H56NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)35-26-28(31)27-37-38(33,34)36-25-24-30/h8-9,11-12,28,31H,2-7,10,13-27,30H2,1H3,(H,33,34)/b9-8-,12-11-
InChIKeyMCFASMTUTNOOMC-MURFETPASA-N
MW561.74 g/mol
LogP7.14
Rot. Bonds28

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate (PubChem CID 138208698) has the molecular formula C29H56NO7P and a molecular weight of 561.74 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate.

Molecular Properties

Compound Name[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate
PubChem CID138208698
Molecular FormulaC29H56NO7P
Molecular Weight561.74 g/mol
Exact Mass561.38
IUPAC Name[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate
SMILESCCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN
InChIInChI=1S/C29H56NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)35-26-28(31)27-37-38(33,34)36-25-24-30/h8-9,11-12,28,31H,2-7,10,13-27,30H2,1H3,(H,33,34)/b9-8-,12-11-
InChIKeyMCFASMTUTNOOMC-MURFETPASA-N
XLogP7.14
TPSA128.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.74
LogP ≤ 57.14
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-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosa-8,11,14-trienoate
CID 75958069
[(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] (13Z,16Z)-tetracosa-13,16-dienoate?
The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate (CID 138208698) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate.
What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate?
The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN.
What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate?
The InChIKey is MCFASMTUTNOOMC-MURFETPASA-N. The full InChI is InChI=1S/C29H56NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)35-26-28(31)27-37-38(33,34)36-25-24-30/h8-9,11-12,28,31H,2-7,10,13-27,30H2,1H3,(H,33,34)/b9-8-,12-11-.
What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate?
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate has a molecular weight of 561.74 g/mol, XLogP of 7.14, 28 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] (13Z,16Z)-tetracosa-13,16-dienoate is sourced from PubChem (CID 138208698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).