[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methoxypropyl] (Z)-octadec-9-enoate

C24H48NO7P — CID 127051629

IUPAC[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methoxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC
InChIInChI=1S/C24H48NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(26)30-21-23(29-2)22-32-33(27,28)31-20-19-25/h10-11,23H,3-9,12-22,25H2,1-2H3,(H,27,28)/b11-10-
InChIKeyBPIYQPASLZUFAF-KHPPLWFESA-N
MW493.62 g/mol
LogP5.67
Rot. Bonds24

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methoxypropyl] (Z)-octadec-9-enoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methoxypropyl] (Z)-octadec-9-enoate (PubChem CID 127051629) has the molecular formula C24H48NO7P and a molecular weight of 493.62 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methoxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methoxypropyl] (Z)-octadec-9-enoate
PubChem CID127051629
Molecular FormulaC24H48NO7P
Molecular Weight493.62 g/mol
Exact Mass493.32
IUPAC Name[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methoxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC
InChIInChI=1S/C24H48NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(26)30-21-23(29-2)22-32-33(27,28)31-20-19-25/h10-11,23H,3-9,12-22,25H2,1-2H3,(H,27,28)/b11-10-
InChIKeyBPIYQPASLZUFAF-KHPPLWFESA-N
XLogP5.67
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-icos-11-enoyl]oxypropyl] tricosanoate
CID 134768086
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-11-enoate
CID 52924173
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (Z)-tetracos-13-enoate
CID 138143599
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] icosanoate
CID 138122643
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] pentacosanoate
CID 134760873
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-7-enoyl]oxypropan-2-yl] (E)-octadec-6-enoate
CID 134732913
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (Z)-docos-11-enoate
CID 52924085
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] docosanoate
CID 134784797
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] (E)-octadec-6-enoate
CID 134726735
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] henicosanoate
CID 134777603
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-docos-13-enoyl]oxypropyl] heptacosanoate
CID 138207291
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] docosanoate
CID 138199309

Frequently Asked Questions

What is the IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methoxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methoxypropyl] (Z)-octadec-9-enoate (CID 127051629) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methoxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methoxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methoxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC.
What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methoxypropyl] (Z)-octadec-9-enoate?
The InChIKey is BPIYQPASLZUFAF-KHPPLWFESA-N. The full InChI is InChI=1S/C24H48NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(26)30-21-23(29-2)22-32-33(27,28)31-20-19-25/h10-11,23H,3-9,12-22,25H2,1-2H3,(H,27,28)/b11-10-.
What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methoxypropyl] (Z)-octadec-9-enoate?
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methoxypropyl] (Z)-octadec-9-enoate has a molecular weight of 493.62 g/mol, XLogP of 5.67, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methoxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 127051629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).