[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] propanoate

C26H54NO7P — CID 138141937

IUPAC[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] propanoate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CC
InChIInChI=1S/C26H54NO7P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-25(34-26(28)4-2)24-33-35(29,30)32-22-20-27/h25H,3-24,27H2,1-2H3,(H,29,30)
InChIKeyDDACYKBDCXWJOH-UHFFFAOYSA-N
MW523.69 g/mol
LogP6.68
Rot. Bonds27

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] propanoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] propanoate (PubChem CID 138141937) has the molecular formula C26H54NO7P and a molecular weight of 523.69 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] propanoate.

Molecular Properties

Compound Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] propanoate
PubChem CID138141937
Molecular FormulaC26H54NO7P
Molecular Weight523.69 g/mol
Exact Mass523.36
IUPAC Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] propanoate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CC
InChIInChI=1S/C26H54NO7P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-25(34-26(28)4-2)24-33-35(29,30)32-22-20-27/h25H,3-24,27H2,1-2H3,(H,29,30)
InChIKeyDDACYKBDCXWJOH-UHFFFAOYSA-N
XLogP6.68
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.69
LogP ≤ 56.68
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

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] decanoate
CID 138294492
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] heptadecanoate
CID 138299054
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate
CID 138279900
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] dodecanoate
CID 75957909
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate
CID 52925012
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] heptacosanoate
CID 138217230
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] propanoate
CID 138298965
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate
CID 86289571
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-propanoyloxypropyl] hexanoate
CID 128963611
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-propanoyloxypropan-2-yl] undecanoate
CID 135393492
2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165231518

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] propanoate?
The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] propanoate (CID 138141937) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] propanoate.
What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] propanoate?
The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] propanoate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CC.
What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] propanoate?
The InChIKey is DDACYKBDCXWJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54NO7P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-25(34-26(28)4-2)24-33-35(29,30)32-22-20-27/h25H,3-24,27H2,1-2H3,(H,29,30).
What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] propanoate?
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] propanoate has a molecular weight of 523.69 g/mol, XLogP of 6.68, 27 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] propanoate is sourced from PubChem (CID 138141937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).