[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate

C37H74NO8P — CID 133028493

IUPAC[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C37H74NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)
InChIKeyUAJBQIDSTHCARP-UHFFFAOYSA-N
MW691.97 g/mol
LogP10.50
Rot. Bonds37

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate (PubChem CID 133028493) has the molecular formula C37H74NO8P and a molecular weight of 691.97 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate.

Molecular Properties

Compound Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate
PubChem CID133028493
Molecular FormulaC37H74NO8P
Molecular Weight691.97 g/mol
Exact Mass691.52
IUPAC Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C37H74NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)
InChIKeyUAJBQIDSTHCARP-UHFFFAOYSA-N
XLogP10.50
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.97
LogP ≤ 510.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] hexacosanoate
CID 134762256
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] docosanoate
CID 138165440
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptacosanoate
CID 138205000
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] henicosanoate
CID 138229083
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] pentacosanoate
CID 134757740
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] pentadecanoate
CID 134780199
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate
CID 163410151
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] tetracosanoate
CID 134720643
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetracosanoyloxypropyl] pentacosanoate
CID 134762682
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonanoyloxypropyl] dodecanoate
CID 164890063
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tricosanoate
CID 134784798
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] heptadecanoate
CID 138122903

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate?
The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate (CID 133028493) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate.
What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate?
The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)OCCN.
What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate?
The InChIKey is UAJBQIDSTHCARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42).
What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate?
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate has a molecular weight of 691.97 g/mol, XLogP of 10.50, 37 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate is sourced from PubChem (CID 133028493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).