[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docosanoate

C41H80NO8P — CID 75957696

IUPAC[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docosanoate
SMILESCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-23-14-12-10-8-6-4-2/h10,12,39H,3-9,11,13-38,42H2,1-2H3,(H,45,46)
InChIKeyQMQLZZVQOMZDCN-UHFFFAOYSA-N
MW746.06 g/mol
LogP11.83
Rot. Bonds40

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docosanoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docosanoate (PubChem CID 75957696) has the molecular formula C41H80NO8P and a molecular weight of 746.06 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docosanoate.

Molecular Properties

Compound Name[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docosanoate
PubChem CID75957696
Molecular FormulaC41H80NO8P
Molecular Weight746.06 g/mol
Exact Mass745.56
IUPAC Name[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docosanoate
SMILESCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-23-14-12-10-8-6-4-2/h10,12,39H,3-9,11,13-38,42H2,1-2H3,(H,45,46)
InChIKeyQMQLZZVQOMZDCN-UHFFFAOYSA-N
XLogP11.83
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.06
LogP ≤ 511.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (Z)-tetradec-9-enoate
CID 52924066
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docos-13-enoate
CID 162802359
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] tetradecanoate
CID 138194725
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (E)-tetradec-9-enoate
CID 134764256
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] docosanoate
CID 138245498
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-octadec-11-enoate
CID 53479563
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate
CID 138271689
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (E)-octadec-13-enoate
CID 134779544
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] docosanoate
CID 134722248
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-icos-13-enoate
CID 134761724
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] tetracos-15-enoate
CID 162817451
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (Z)-tetradec-9-enoate
CID 138305728

Frequently Asked Questions

What is the IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docosanoate?
The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docosanoate (CID 75957696) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docosanoate.
What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docosanoate?
The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docosanoate is CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.
What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docosanoate?
The InChIKey is QMQLZZVQOMZDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-23-14-12-10-8-6-4-2/h10,12,39H,3-9,11,13-38,42H2,1-2H3,(H,45,46).
What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docosanoate?
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docosanoate has a molecular weight of 746.06 g/mol, XLogP of 11.83, 40 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-tetradec-9-enoyloxypropyl] docosanoate is sourced from PubChem (CID 75957696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).