[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] octadecanoate

C39H78NO8P — CID 6426734

IUPAC[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)
InChIKeyJRTZGTYHEHCHTM-UHFFFAOYSA-N
MW720.03 g/mol
LogP11.28
Rot. Bonds39

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] octadecanoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] octadecanoate (PubChem CID 6426734) has the molecular formula C39H78NO8P and a molecular weight of 720.03 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] octadecanoate
PubChem CID6426734
Molecular FormulaC39H78NO8P
Molecular Weight720.03 g/mol
Exact Mass719.55
IUPAC Name[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)
InChIKeyJRTZGTYHEHCHTM-UHFFFAOYSA-N
XLogP11.28
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.03
LogP ≤ 511.28
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 [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] octadecanoate?
The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] octadecanoate (CID 6426734) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] octadecanoate.
What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] octadecanoate?
The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] octadecanoate?
The InChIKey is JRTZGTYHEHCHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44).
What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] octadecanoate?
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] octadecanoate has a molecular weight of 720.03 g/mol, XLogP of 11.28, 39 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 6426734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).