2-aminoethyl [(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate

C23H43NO7P- — CID 134726037

IUPAC2-aminoethyl [(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCN
InChIInChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/p-1/b7-6-,10-9-/t22-/m1/s1
InChIKeyDBHKHNGBVGWQJE-USWSLJGRSA-M
MW476.57 g/mol
LogP4.16
Rot. Bonds22

About 2-aminoethyl [(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate

2-aminoethyl [(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate (PubChem CID 134726037) has the molecular formula C23H43NO7P- and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-aminoethyl [(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate.

Molecular Properties

Compound Name2-aminoethyl [(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate
PubChem CID134726037
Molecular FormulaC23H43NO7P-
Molecular Weight476.57 g/mol
Exact Mass476.28
IUPAC Name2-aminoethyl [(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCN
InChIInChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/p-1/b7-6-,10-9-/t22-/m1/s1
InChIKeyDBHKHNGBVGWQJE-USWSLJGRSA-M
XLogP4.16
TPSA131.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138152902
[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138218926
[(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134784906
[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
2-azaniumylethyl [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
CID 58177709
2-azaniumylethyl [(2R)-2-hydroxy-3-tetradec-7-enoyloxypropyl] phosphate
CID 146037144
2-aminoethyl [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] phosphate
CID 59423091
[(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] phosphate
CID 71627244
[2-hydroxy-3-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156963584
[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779461
[(2R)-3-[(E)-docos-13-enoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134757158

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate?
The IUPAC name of 2-aminoethyl [(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate (CID 134726037) is 2-aminoethyl [(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate.
What is the SMILES notation for 2-aminoethyl [(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate?
The canonical SMILES for 2-aminoethyl [(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCN.
What is the InChIKey of 2-aminoethyl [(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate?
The InChIKey is DBHKHNGBVGWQJE-USWSLJGRSA-M. The full InChI is InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/p-1/b7-6-,10-9-/t22-/m1/s1.
What are the key properties of 2-aminoethyl [(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate?
2-aminoethyl [(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate has a molecular weight of 476.57 g/mol, XLogP of 4.16, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate is sourced from PubChem (CID 134726037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).