2-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium

C17H34NO8P — CID 163410136

IUPAC2-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium
SMILES[CH2-]CCC(=O)OC[C@H](COP(=O)(O)OCC[NH3+])OC(=O)CCCCCCC
InChIInChI=1S/C17H33NO8P/c1-3-5-6-7-8-10-17(20)26-15(13-23-16(19)9-4-2)14-25-27(21,22)24-12-11-18/h15H,2-14,18H2,1H3,(H,21,22)/q-1/p+1/t15-/m1/s1
InChIKeyPWZOITAYZHOCOT-OAHLLOKOSA-O
MW411.43 g/mol
LogP1.79
Rot. Bonds17

About 2-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium

2-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium (PubChem CID 163410136) has the molecular formula C17H34NO8P and a molecular weight of 411.43 g/mol. Its IUPAC name is 2-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium.

Molecular Properties

Compound Name2-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium
PubChem CID163410136
Molecular FormulaC17H34NO8P
Molecular Weight411.43 g/mol
Exact Mass411.20
IUPAC Name2-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium
SMILES[CH2-]CCC(=O)OC[C@H](COP(=O)(O)OCC[NH3+])OC(=O)CCCCCCC
InChIInChI=1S/C17H33NO8P/c1-3-5-6-7-8-10-17(20)26-15(13-23-16(19)9-4-2)14-25-27(21,22)24-12-11-18/h15H,2-14,18H2,1H3,(H,21,22)/q-1/p+1/t15-/m1/s1
InChIKeyPWZOITAYZHOCOT-OAHLLOKOSA-O
XLogP1.79
TPSA136.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[hydroxy-[(2R)-2-nonanoyloxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethylazanium
CID 163183358
2-[hydroxy-[(2R)-2-octadecanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxyethylazanium
CID 155289121
2-[[(2R)-3-decanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium
CID 154815530
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
[(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-octadecanoyloxypropyl] pentacosanoate
CID 134732824
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexanoyloxypropyl] dodecanoate
CID 163184852
[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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium?
The IUPAC name of 2-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium (CID 163410136) is 2-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium.
What is the SMILES notation for 2-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium?
The canonical SMILES for 2-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium is [CH2-]CCC(=O)OC[C@H](COP(=O)(O)OCC[NH3+])OC(=O)CCCCCCC.
What is the InChIKey of 2-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium?
The InChIKey is PWZOITAYZHOCOT-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H33NO8P/c1-3-5-6-7-8-10-17(20)26-15(13-23-16(19)9-4-2)14-25-27(21,22)24-12-11-18/h15H,2-14,18H2,1H3,(H,21,22)/q-1/p+1/t15-/m1/s1.
What are the key properties of 2-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium?
2-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium has a molecular weight of 411.43 g/mol, XLogP of 1.79, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium is sourced from PubChem (CID 163410136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).