[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] decanoate

C31H64NO7P — CID 138294492

IUPAC[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] decanoate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC
InChIInChI=1S/C31H64NO7P/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-26-36-28-30(29-38-40(34,35)37-27-25-32)39-31(33)24-22-20-18-10-8-6-4-2/h30H,3-29,32H2,1-2H3,(H,34,35)
InChIKeyXCEFRQWDTGWQFF-UHFFFAOYSA-N
MW593.83 g/mol
LogP8.63
Rot. Bonds32

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] decanoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] decanoate (PubChem CID 138294492) has the molecular formula C31H64NO7P and a molecular weight of 593.83 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] decanoate.

Molecular Properties

Compound Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] decanoate
PubChem CID138294492
Molecular FormulaC31H64NO7P
Molecular Weight593.83 g/mol
Exact Mass593.44
IUPAC Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] decanoate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC
InChIInChI=1S/C31H64NO7P/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-26-36-28-30(29-38-40(34,35)37-27-25-32)39-31(33)24-22-20-18-10-8-6-4-2/h30H,3-29,32H2,1-2H3,(H,34,35)
InChIKeyXCEFRQWDTGWQFF-UHFFFAOYSA-N
XLogP8.63
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.83
LogP ≤ 58.63
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-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-hexadecoxypropan-2-yl] (Z)-docos-13-enoate
CID 138265418
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexadec-9-enoate
CID 138256094
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] hexacosanoate
CID 164507729
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] tetracosanoate
CID 138288020
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] heptacosanoate
CID 138290538
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (Z)-octadec-9-enoate
CID 138138128
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] octadecanoate
CID 138315931

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] decanoate?
The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] decanoate (CID 138294492) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] decanoate.
What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] decanoate?
The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] decanoate is CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC.
What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] decanoate?
The InChIKey is XCEFRQWDTGWQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64NO7P/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-26-36-28-30(29-38-40(34,35)37-27-25-32)39-31(33)24-22-20-18-10-8-6-4-2/h30H,3-29,32H2,1-2H3,(H,34,35).
What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] decanoate?
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] decanoate has a molecular weight of 593.83 g/mol, XLogP of 8.63, 32 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-hexadecoxypropan-2-yl] decanoate is sourced from PubChem (CID 138294492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).