[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

C37H69O10P — CID 138169057

IUPAC[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C37H69O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-37(41)47-35(33-46-48(42,43)45-31-34(39)30-38)32-44-36(40)28-26-24-22-20-14-12-10-8-6-4-2/h11,13,16-17,34-35,38-39H,3-10,12,14-15,18-33H2,1-2H3,(H,42,43)/b13-11-,17-16-
InChIKeyHJHSZAIWUCRQLR-BIXSNLIQSA-N
MW704.92 g/mol
LogP9.05
Rot. Bonds35

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 138169057) has the molecular formula C37H69O10P and a molecular weight of 704.92 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID138169057
Molecular FormulaC37H69O10P
Molecular Weight704.92 g/mol
Exact Mass704.46
IUPAC Name[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C37H69O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-37(41)47-35(33-46-48(42,43)45-31-34(39)30-38)32-44-36(40)28-26-24-22-20-14-12-10-8-6-4-2/h11,13,16-17,34-35,38-39H,3-10,12,14-15,18-33H2,1-2H3,(H,42,43)/b13-11-,17-16-
InChIKeyHJHSZAIWUCRQLR-BIXSNLIQSA-N
XLogP9.05
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.92
LogP ≤ 59.05
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-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
CID 134741014
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 52926332
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] henicosanoate
CID 52926951
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,12E)-octadeca-9,12-dienoate
CID 134717607
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (E)-icos-11-enoate
CID 134735273
[(2R)-1-decanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
CID 134755722
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (E)-docos-13-enoate
CID 134719830
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate
CID 138211751
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
CID 138192286
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
CID 138261205
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
CID 138146878
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] henicosanoate
CID 138203742

Frequently Asked Questions

What is the IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 138169057) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCC(O)CO.
What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is HJHSZAIWUCRQLR-BIXSNLIQSA-N. The full InChI is InChI=1S/C37H69O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-37(41)47-35(33-46-48(42,43)45-31-34(39)30-38)32-44-36(40)28-26-24-22-20-14-12-10-8-6-4-2/h11,13,16-17,34-35,38-39H,3-10,12,14-15,18-33H2,1-2H3,(H,42,43)/b13-11-,17-16-.
What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 704.92 g/mol, XLogP of 9.05, 35 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 138169057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).