[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate

C20H42NO7P — CID 175639671

IUPAC[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate
SMILESCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OCCCCCC
InChIInChI=1S/C20H42NO7P/c1-3-5-7-9-10-11-13-20(22)26-17-19(25-15-12-8-6-4-2)18-28-29(23,24)27-16-14-21/h19H,3-18,21H2,1-2H3,(H,23,24)/t19-/m1/s1
InChIKeyWXUAQQOLBSZKRN-LJQANCHMSA-N
MW439.53 g/mol
LogP4.34
Rot. Bonds21

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate (PubChem CID 175639671) has the molecular formula C20H42NO7P and a molecular weight of 439.53 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate.

Molecular Properties

Compound Name[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate
PubChem CID175639671
Molecular FormulaC20H42NO7P
Molecular Weight439.53 g/mol
Exact Mass439.27
IUPAC Name[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate
SMILESCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OCCCCCC
InChIInChI=1S/C20H42NO7P/c1-3-5-7-9-10-11-13-20(22)26-17-19(25-15-12-8-6-4-2)18-28-29(23,24)27-16-14-21/h19H,3-18,21H2,1-2H3,(H,23,24)/t19-/m1/s1
InChIKeyWXUAQQOLBSZKRN-LJQANCHMSA-N
XLogP4.34
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoxypropyl] hexadecanoate
CID 90866110
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] octadecanoate
CID 175190223
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] octadecanoate
CID 75293696
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptanoyloxypropyl] heptanoate
CID 101054895
[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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate?
The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate (CID 175639671) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate.
What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate?
The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate is CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OCCCCCC.
What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate?
The InChIKey is WXUAQQOLBSZKRN-LJQANCHMSA-N. The full InChI is InChI=1S/C20H42NO7P/c1-3-5-7-9-10-11-13-20(22)26-17-19(25-15-12-8-6-4-2)18-28-29(23,24)27-16-14-21/h19H,3-18,21H2,1-2H3,(H,23,24)/t19-/m1/s1.
What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate?
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate has a molecular weight of 439.53 g/mol, XLogP of 4.34, 21 rotatable bonds, 2 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-hexoxypropyl] nonanoate is sourced from PubChem (CID 175639671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).