[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] icosanoate

C34H68NO8P — CID 138175166

IUPAC[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C34H68NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35)30-40-33(36)26-24-22-10-8-6-4-2/h32H,3-31,35H2,1-2H3,(H,38,39)
InChIKeyICGXVYIERJOMCV-UHFFFAOYSA-N
MW649.89 g/mol
LogP9.33
Rot. Bonds34

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] icosanoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] icosanoate (PubChem CID 138175166) has the molecular formula C34H68NO8P and a molecular weight of 649.89 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] icosanoate.

Molecular Properties

Compound Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] icosanoate
PubChem CID138175166
Molecular FormulaC34H68NO8P
Molecular Weight649.89 g/mol
Exact Mass649.47
IUPAC Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C34H68NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35)30-40-33(36)26-24-22-10-8-6-4-2/h32H,3-31,35H2,1-2H3,(H,38,39)
InChIKeyICGXVYIERJOMCV-UHFFFAOYSA-N
XLogP9.33
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.89
LogP ≤ 59.33
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
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate
CID 133028493
[(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

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] icosanoate?
The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] icosanoate (CID 138175166) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] icosanoate.
What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] icosanoate?
The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)(O)OCCN.
What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] icosanoate?
The InChIKey is ICGXVYIERJOMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35)30-40-33(36)26-24-22-10-8-6-4-2/h32H,3-31,35H2,1-2H3,(H,38,39).
What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] icosanoate?
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] icosanoate has a molecular weight of 649.89 g/mol, XLogP of 9.33, 34 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-nonanoyloxypropan-2-yl] icosanoate is sourced from PubChem (CID 138175166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).