[(2R)-3-phosphonooxy-2-tridecanoyloxypropyl] (9E,11E)-octadeca-9,11-dienoate

C34H63O8P — CID 134725144

IUPAC[(2R)-3-phosphonooxy-2-tridecanoyloxypropyl] (9E,11E)-octadeca-9,11-dienoate
SMILESCCCCCC/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C34H63O8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-33(35)40-30-32(31-41-43(37,38)39)42-34(36)29-27-25-23-20-14-12-10-8-6-4-2/h13,15-17,32H,3-12,14,18-31H2,1-2H3,(H2,37,38,39)/b15-13+,17-16+/t32-/m1/s1
InChIKeyCTGLIDBEVBAJHS-YAZNIHRHSA-N
MW630.84 g/mol
LogP9.68
Rot. Bonds31

About [(2R)-3-phosphonooxy-2-tridecanoyloxypropyl] (9E,11E)-octadeca-9,11-dienoate

[(2R)-3-phosphonooxy-2-tridecanoyloxypropyl] (9E,11E)-octadeca-9,11-dienoate (PubChem CID 134725144) has the molecular formula C34H63O8P and a molecular weight of 630.84 g/mol. Its IUPAC name is [(2R)-3-phosphonooxy-2-tridecanoyloxypropyl] (9E,11E)-octadeca-9,11-dienoate.

Molecular Properties

Compound Name[(2R)-3-phosphonooxy-2-tridecanoyloxypropyl] (9E,11E)-octadeca-9,11-dienoate
PubChem CID134725144
Molecular FormulaC34H63O8P
Molecular Weight630.84 g/mol
Exact Mass630.43
IUPAC Name[(2R)-3-phosphonooxy-2-tridecanoyloxypropyl] (9E,11E)-octadeca-9,11-dienoate
SMILESCCCCCC/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C34H63O8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-33(35)40-30-32(31-41-43(37,38)39)42-34(36)29-27-25-23-20-14-12-10-8-6-4-2/h13,15-17,32H,3-12,14,18-31H2,1-2H3,(H2,37,38,39)/b15-13+,17-16+/t32-/m1/s1
InChIKeyCTGLIDBEVBAJHS-YAZNIHRHSA-N
XLogP9.68
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.84
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (E)-icos-13-enoate
CID 134722030
[(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (E)-octadec-9-enoate
CID 134744133
[(2R)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (E)-octadec-6-enoate
CID 134759808
[(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] hexacosanoate
CID 134753282
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
CID 134722700
[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (14E,16E)-tricosa-14,16-dienoate
CID 134765587
[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
CID 134764809
[(2R)-2-decanoyloxy-3-phosphonooxypropyl] (E)-icos-13-enoate
CID 134718412
[2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate
CID 138222598
[2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] heptadecanoate
CID 138138421
[(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (Z)-docos-13-enoate
CID 131822077
[(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate
CID 131822204

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-phosphonooxy-2-tridecanoyloxypropyl] (9E,11E)-octadeca-9,11-dienoate?
The IUPAC name of [(2R)-3-phosphonooxy-2-tridecanoyloxypropyl] (9E,11E)-octadeca-9,11-dienoate (CID 134725144) is [(2R)-3-phosphonooxy-2-tridecanoyloxypropyl] (9E,11E)-octadeca-9,11-dienoate.
What is the SMILES notation for [(2R)-3-phosphonooxy-2-tridecanoyloxypropyl] (9E,11E)-octadeca-9,11-dienoate?
The canonical SMILES for [(2R)-3-phosphonooxy-2-tridecanoyloxypropyl] (9E,11E)-octadeca-9,11-dienoate is CCCCCC/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-phosphonooxy-2-tridecanoyloxypropyl] (9E,11E)-octadeca-9,11-dienoate?
The InChIKey is CTGLIDBEVBAJHS-YAZNIHRHSA-N. The full InChI is InChI=1S/C34H63O8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-33(35)40-30-32(31-41-43(37,38)39)42-34(36)29-27-25-23-20-14-12-10-8-6-4-2/h13,15-17,32H,3-12,14,18-31H2,1-2H3,(H2,37,38,39)/b15-13+,17-16+/t32-/m1/s1.
What are the key properties of [(2R)-3-phosphonooxy-2-tridecanoyloxypropyl] (9E,11E)-octadeca-9,11-dienoate?
[(2R)-3-phosphonooxy-2-tridecanoyloxypropyl] (9E,11E)-octadeca-9,11-dienoate has a molecular weight of 630.84 g/mol, XLogP of 9.68, 31 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-phosphonooxy-2-tridecanoyloxypropyl] (9E,11E)-octadeca-9,11-dienoate is sourced from PubChem (CID 134725144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).