[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (E)-heptadec-9-enoate

C22H44NO7P — CID 134747276

IUPAC[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (E)-heptadec-9-enoate
SMILESCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN
InChIInChI=1S/C22H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23/h8-9,21,24H,2-7,10-20,23H2,1H3,(H,26,27)/b9-8+/t21-/m1/s1
InChIKeyLNJNONCNASQZOB-MHNQQFQPSA-N
MW465.57 g/mol
LogP4.63
Rot. Bonds22

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (E)-heptadec-9-enoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (E)-heptadec-9-enoate (PubChem CID 134747276) has the molecular formula C22H44NO7P and a molecular weight of 465.57 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (E)-heptadec-9-enoate.

Molecular Properties

Compound Name[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (E)-heptadec-9-enoate
PubChem CID134747276
Molecular FormulaC22H44NO7P
Molecular Weight465.57 g/mol
Exact Mass465.29
IUPAC Name[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (E)-heptadec-9-enoate
SMILESCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN
InChIInChI=1S/C22H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23/h8-9,21,24H,2-7,10-20,23H2,1H3,(H,26,27)/b9-8+/t21-/m1/s1
InChIKeyLNJNONCNASQZOB-MHNQQFQPSA-N
XLogP4.63
TPSA128.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.63
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
[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
[3-[[3-[[3-[(Z)-hexadec-7-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] docosanoate
CID 165231164
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosanoate
CID 52925131
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] nonadecanoate
CID 75958075
[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-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (E)-icos-11-enoate
CID 165338364
[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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (E)-heptadec-9-enoate?
The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (E)-heptadec-9-enoate (CID 134747276) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (E)-heptadec-9-enoate.
What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (E)-heptadec-9-enoate?
The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (E)-heptadec-9-enoate is CCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN.
What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (E)-heptadec-9-enoate?
The InChIKey is LNJNONCNASQZOB-MHNQQFQPSA-N. The full InChI is InChI=1S/C22H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23/h8-9,21,24H,2-7,10-20,23H2,1H3,(H,26,27)/b9-8+/t21-/m1/s1.
What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (E)-heptadec-9-enoate?
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (E)-heptadec-9-enoate has a molecular weight of 465.57 g/mol, XLogP of 4.63, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (E)-heptadec-9-enoate is sourced from PubChem (CID 134747276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).