[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate

C23H46NO7P — CID 87662549

IUPAC[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COP(=O)(O)OCCN
InChIInChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m0/s1
InChIKeyNOVZJYYJYIFXJC-DYYZXQNHSA-N
MW479.60 g/mol
LogP5.02
Rot. Bonds23

About [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate

[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate (PubChem CID 87662549) has the molecular formula C23H46NO7P and a molecular weight of 479.60 g/mol. Its IUPAC name is [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate
PubChem CID87662549
Molecular FormulaC23H46NO7P
Molecular Weight479.60 g/mol
Exact Mass479.30
IUPAC Name[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COP(=O)(O)OCCN
InChIInChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m0/s1
InChIKeyNOVZJYYJYIFXJC-DYYZXQNHSA-N
XLogP5.02
TPSA128.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.02
H-Bond Donors ≤ 53
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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] icos-11-enoate
CID 162789374
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (E)-octadec-9-enoate
CID 71571632
[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] octadec-9-enoate
CID 91086046
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] pentadecanoate
CID 53480921
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] icosa-4,7,10,13-tetraenoate
CID 132993471
[1-[[2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate
CID 138143106
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate
CID 138259243
[1-[[2-[(Z)-docos-13-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-docos-13-enoate
CID 138228917
[1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-henicos-11-enoate
CID 138306029
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-tetracos-13-enoate
CID 138165847
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-undecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate
CID 138191780
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tetradecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexacos-15-enoate
CID 138284798

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate?
The IUPAC name of [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate (CID 87662549) is [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COP(=O)(O)OCCN.
What is the InChIKey of [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate?
The InChIKey is NOVZJYYJYIFXJC-DYYZXQNHSA-N. The full InChI is InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m0/s1.
What are the key properties of [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate?
[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 479.60 g/mol, XLogP of 5.02, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 87662549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).