[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate

C35H63O10P — CID 156966140

IUPAC[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C35H63O10P/c1-3-5-7-9-11-13-14-15-17-18-20-22-25-32(36)33(37)26-24-28-35(39)45-31(30-44-46(40,41)42)29-43-34(38)27-23-21-19-16-12-10-8-6-4-2/h11,13,15,17,20,22,31-33,36-37H,3-10,12,14,16,18-19,21,23-30H2,1-2H3,(H2,40,41,42)/b13-11-,17-15-,22-20-/t31-,32?,33?/m1/s1
InChIKeyIHKCZYXRFZEWOL-QYVZUFQHSA-N
MW674.85 g/mol
LogP7.78
Rot. Bonds31

About [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate

[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate (PubChem CID 156966140) has the molecular formula C35H63O10P and a molecular weight of 674.85 g/mol. Its IUPAC name is [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate.

Molecular Properties

Compound Name[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
PubChem CID156966140
Molecular FormulaC35H63O10P
Molecular Weight674.85 g/mol
Exact Mass674.42
IUPAC Name[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C35H63O10P/c1-3-5-7-9-11-13-14-15-17-18-20-22-25-32(36)33(37)26-24-28-35(39)45-31(30-44-46(40,41)42)29-43-34(38)27-23-21-19-16-12-10-8-6-4-2/h11,13,15,17,20,22,31-33,36-37H,3-10,12,14,16,18-19,21,23-30H2,1-2H3,(H2,40,41,42)/b13-11-,17-15-,22-20-/t31-,32?,33?/m1/s1
InChIKeyIHKCZYXRFZEWOL-QYVZUFQHSA-N
XLogP7.78
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.85
LogP ≤ 57.78
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)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
CID 156966556
[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
CID 156966349
[(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
CID 156969153
[(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate
CID 156969776
[(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
CID 156966972
[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
CID 156966795
[(2R)-1-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
CID 156967938
[(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
CID 156967107
[(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 156968542
[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
CID 156967699
[(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate
CID 156971745
[(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate
CID 156969788

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?
The IUPAC name of [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate (CID 156966140) is [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate.
What is the SMILES notation for [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?
The canonical SMILES for [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate is CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?
The InChIKey is IHKCZYXRFZEWOL-QYVZUFQHSA-N. The full InChI is InChI=1S/C35H63O10P/c1-3-5-7-9-11-13-14-15-17-18-20-22-25-32(36)33(37)26-24-28-35(39)45-31(30-44-46(40,41)42)29-43-34(38)27-23-21-19-16-12-10-8-6-4-2/h11,13,15,17,20,22,31-33,36-37H,3-10,12,14,16,18-19,21,23-30H2,1-2H3,(H2,40,41,42)/b13-11-,17-15-,22-20-/t31-,32?,33?/m1/s1.
What are the key properties of [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?
[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate has a molecular weight of 674.85 g/mol, XLogP of 7.78, 31 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate is sourced from PubChem (CID 156966140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).