[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-icos-11-enoate

C26H51O9P — CID 138147046

IUPAC[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-icos-11-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C26H51O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(30)33-21-25(29)23-35-36(31,32)34-22-24(28)20-27/h9-10,24-25,27-29H,2-8,11-23H2,1H3,(H,31,32)/b10-9-
InChIKeyDSSLARKCOKEORS-KTKRTIGZSA-N
MW538.66 g/mol
LogP5.20
Rot. Bonds26

About [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-icos-11-enoate

[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-icos-11-enoate (PubChem CID 138147046) has the molecular formula C26H51O9P and a molecular weight of 538.66 g/mol. Its IUPAC name is [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-icos-11-enoate.

Molecular Properties

Compound Name[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-icos-11-enoate
PubChem CID138147046
Molecular FormulaC26H51O9P
Molecular Weight538.66 g/mol
Exact Mass538.33
IUPAC Name[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-icos-11-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C26H51O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(30)33-21-25(29)23-35-36(31,32)34-22-24(28)20-27/h9-10,24-25,27-29H,2-8,11-23H2,1H3,(H,31,32)/b10-9-
InChIKeyDSSLARKCOKEORS-KTKRTIGZSA-N
XLogP5.20
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 55.20
H-Bond Donors ≤ 54
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)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate
CID 52927445
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate
CID 138295389
[3-[[3-[[3-[(Z)-hexadec-7-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] docosanoate
CID 165231164
[(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
CID 163196948
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate
CID 42607482
3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl (Z)-octadec-9-enoate
CID 146426132
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
CID 165252014
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate
CID 165192410
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate
CID 165283233
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (E)-icos-11-enoate
CID 165338364
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate
CID 165184748
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate
CID 165281633

Frequently Asked Questions

What is the IUPAC name of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-icos-11-enoate?
The IUPAC name of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-icos-11-enoate (CID 138147046) is [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-icos-11-enoate.
What is the SMILES notation for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-icos-11-enoate?
The canonical SMILES for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-icos-11-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO.
What is the InChIKey of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-icos-11-enoate?
The InChIKey is DSSLARKCOKEORS-KTKRTIGZSA-N. The full InChI is InChI=1S/C26H51O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(30)33-21-25(29)23-35-36(31,32)34-22-24(28)20-27/h9-10,24-25,27-29H,2-8,11-23H2,1H3,(H,31,32)/b10-9-.
What are the key properties of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-icos-11-enoate?
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-icos-11-enoate has a molecular weight of 538.66 g/mol, XLogP of 5.20, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-icos-11-enoate is sourced from PubChem (CID 138147046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).