[(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate

C42H79O10P — CID 134770248

IUPAC[(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate
SMILESCCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCC
InChIInChI=1S/C42H79O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-27-10-8-6-4-2/h22-23,26,28,39-40,43-44H,3-21,24-25,27,29-38H2,1-2H3,(H,47,48)/b23-22+,28-26+/t39-,40+/m1/s1
InChIKeyUHFDWIVEAWWDKQ-PIIVIUFYSA-N
MW775.06 g/mol
LogP11.00
Rot. Bonds40

About [(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate

[(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate (PubChem CID 134770248) has the molecular formula C42H79O10P and a molecular weight of 775.06 g/mol. Its IUPAC name is [(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate.

Molecular Properties

Compound Name[(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate
PubChem CID134770248
Molecular FormulaC42H79O10P
Molecular Weight775.06 g/mol
Exact Mass774.54
IUPAC Name[(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate
SMILESCCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCC
InChIInChI=1S/C42H79O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-27-10-8-6-4-2/h22-23,26,28,39-40,43-44H,3-21,24-25,27,29-38H2,1-2H3,(H,47,48)/b23-22+,28-26+/t39-,40+/m1/s1
InChIKeyUHFDWIVEAWWDKQ-PIIVIUFYSA-N
XLogP11.00
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.06
LogP ≤ 511.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropan-2-yl] hexacosanoate
CID 134766540
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-hexacos-5-enoate
CID 134761123
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (E)-icos-13-enoate
CID 134735497
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (E)-octadec-7-enoate
CID 134754350
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (Z)-icos-11-enoate
CID 52926504
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-docos-13-enoate
CID 134726245
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (E)-hexadec-9-enoate
CID 102515281
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-undecanoyloxypropyl] (E)-pentadec-9-enoate
CID 134734409
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] heptadecanoate
CID 138271698
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (Z)-octadec-11-enoate
CID 53480614
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] octadecanoate
CID 162822330
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] hexacosanoate
CID 134756777

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate?
The IUPAC name of [(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate (CID 134770248) is [(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate.
What is the SMILES notation for [(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate?
The canonical SMILES for [(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate is CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCC.
What is the InChIKey of [(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate?
The InChIKey is UHFDWIVEAWWDKQ-PIIVIUFYSA-N. The full InChI is InChI=1S/C42H79O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-27-10-8-6-4-2/h22-23,26,28,39-40,43-44H,3-21,24-25,27,29-38H2,1-2H3,(H,47,48)/b23-22+,28-26+/t39-,40+/m1/s1.
What are the key properties of [(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate?
[(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate has a molecular weight of 775.06 g/mol, XLogP of 11.00, 40 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate is sourced from PubChem (CID 134770248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).