2,3-dihydroxypropyl 2-[[(E)-octadec-9-enoyl]amino]ethyl phosphate

C23H45NO7P- — CID 171042162

IUPAC2,3-dihydroxypropyl 2-[[(E)-octadec-9-enoyl]amino]ethyl phosphate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NCCOP(=O)([O-])OCC(O)CO
InChIInChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h9-10,22,25-26H,2-8,11-21H2,1H3,(H,24,27)(H,28,29)/p-1/b10-9+
InChIKeyVBNXVCGZJCGEKO-MDZDMXLPSA-M
MW478.59 g/mol
LogP3.99
Rot. Bonds23

About 2,3-dihydroxypropyl 2-[[(E)-octadec-9-enoyl]amino]ethyl phosphate

2,3-dihydroxypropyl 2-[[(E)-octadec-9-enoyl]amino]ethyl phosphate (PubChem CID 171042162) has the molecular formula C23H45NO7P- and a molecular weight of 478.59 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-[[(E)-octadec-9-enoyl]amino]ethyl phosphate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-[[(E)-octadec-9-enoyl]amino]ethyl phosphate
PubChem CID171042162
Molecular FormulaC23H45NO7P-
Molecular Weight478.59 g/mol
Exact Mass478.29
IUPAC Name2,3-dihydroxypropyl 2-[[(E)-octadec-9-enoyl]amino]ethyl phosphate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NCCOP(=O)([O-])OCC(O)CO
InChIInChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h9-10,22,25-26H,2-8,11-21H2,1H3,(H,24,27)(H,28,29)/p-1/b10-9+
InChIKeyVBNXVCGZJCGEKO-MDZDMXLPSA-M
XLogP3.99
TPSA128.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.99
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

[(2R)-2,3-dihydroxypropyl] 2-[[(Z)-octadec-9-enoyl]amino]ethyl phosphate
CID 91666406
2-(decanoylamino)ethyl 2,3-dihydroxypropyl hydrogen phosphate
CID 10215711
[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate
CID 86289463
sodium 2,3-dihydroxypropyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate
CID 139035771
azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate
CID 172897774
[(2S)-2,3-dihydroxypropyl] [(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] phosphate
CID 146036991
[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(octanoylamino)ethyl phosphate
CID 91666433
2-(12-aminododecanoylamino)ethyl [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
CID 59984017
CID 75250409
CID 75250409
[2-hydroxy-3-[hydroxy-[2-[[(E)-tetracos-15-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-hexadec-9-enoate
CID 165281154
[2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate
CID 165313240
[2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate
CID 165333210

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-[[(E)-octadec-9-enoyl]amino]ethyl phosphate?
The IUPAC name of 2,3-dihydroxypropyl 2-[[(E)-octadec-9-enoyl]amino]ethyl phosphate (CID 171042162) is 2,3-dihydroxypropyl 2-[[(E)-octadec-9-enoyl]amino]ethyl phosphate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-[[(E)-octadec-9-enoyl]amino]ethyl phosphate?
The canonical SMILES for 2,3-dihydroxypropyl 2-[[(E)-octadec-9-enoyl]amino]ethyl phosphate is CCCCCCCC/C=C/CCCCCCCC(=O)NCCOP(=O)([O-])OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2-[[(E)-octadec-9-enoyl]amino]ethyl phosphate?
The InChIKey is VBNXVCGZJCGEKO-MDZDMXLPSA-M. The full InChI is InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h9-10,22,25-26H,2-8,11-21H2,1H3,(H,24,27)(H,28,29)/p-1/b10-9+.
What are the key properties of 2,3-dihydroxypropyl 2-[[(E)-octadec-9-enoyl]amino]ethyl phosphate?
2,3-dihydroxypropyl 2-[[(E)-octadec-9-enoyl]amino]ethyl phosphate has a molecular weight of 478.59 g/mol, XLogP of 3.99, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-[[(E)-octadec-9-enoyl]amino]ethyl phosphate is sourced from PubChem (CID 171042162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).