[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] heptadecanoate

C36H74NO7P — CID 138299054

IUPAC[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C36H74NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-36(38)44-35(34-43-45(39,40)42-32-30-37)33-41-31-28-26-24-22-20-16-14-12-10-8-6-4-2/h35H,3-34,37H2,1-2H3,(H,39,40)
InChIKeyXQDHCACSIXMHEO-UHFFFAOYSA-N
MW663.96 g/mol
LogP10.58
Rot. Bonds37

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] heptadecanoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] heptadecanoate (PubChem CID 138299054) has the molecular formula C36H74NO7P and a molecular weight of 663.96 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] heptadecanoate.

Molecular Properties

Compound Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] heptadecanoate
PubChem CID138299054
Molecular FormulaC36H74NO7P
Molecular Weight663.96 g/mol
Exact Mass663.52
IUPAC Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C36H74NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-36(38)44-35(34-43-45(39,40)42-32-30-37)33-41-31-28-26-24-22-20-16-14-12-10-8-6-4-2/h35H,3-34,37H2,1-2H3,(H,39,40)
InChIKeyXQDHCACSIXMHEO-UHFFFAOYSA-N
XLogP10.58
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.96
LogP ≤ 510.58
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-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] heptacosanoate
CID 138290538
[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] (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-tetradecoxypropan-2-yl] heptadecanoate?
The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] heptadecanoate (CID 138299054) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] heptadecanoate.
What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] heptadecanoate?
The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OCCN.
What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] heptadecanoate?
The InChIKey is XQDHCACSIXMHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-36(38)44-35(34-43-45(39,40)42-32-30-37)33-41-31-28-26-24-22-20-16-14-12-10-8-6-4-2/h35H,3-34,37H2,1-2H3,(H,39,40).
What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] heptadecanoate?
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] heptadecanoate has a molecular weight of 663.96 g/mol, XLogP of 10.58, 37 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-tetradecoxypropan-2-yl] heptadecanoate is sourced from PubChem (CID 138299054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).