[(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (Z)-docos-13-enoate

C45H87O8P — CID 131822077

IUPAC[(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H87O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h17,19,43H,3-16,18,20-42H2,1-2H3,(H2,48,49,50)/b19-17-/t43-/m1/s1
InChIKeyZKSCFMNXRSLQHD-RPBJOJELSA-N
MW787.16 g/mol
LogP14.19
Rot. Bonds43

About [(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (Z)-docos-13-enoate

[(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (Z)-docos-13-enoate (PubChem CID 131822077) has the molecular formula C45H87O8P and a molecular weight of 787.16 g/mol. Its IUPAC name is [(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (Z)-docos-13-enoate.

Molecular Properties

Compound Name[(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (Z)-docos-13-enoate
PubChem CID131822077
Molecular FormulaC45H87O8P
Molecular Weight787.16 g/mol
Exact Mass786.61
IUPAC Name[(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H87O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h17,19,43H,3-16,18,20-42H2,1-2H3,(H2,48,49,50)/b19-17-/t43-/m1/s1
InChIKeyZKSCFMNXRSLQHD-RPBJOJELSA-N
XLogP14.19
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.16
LogP ≤ 514.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate
CID 52929535
[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (Z)-icos-11-enoate
CID 131821977
[(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate
CID 134746381
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate
CID 138159754
[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
CID 52928919
(1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-octadec-9-enoate
CID 138248355
[(2S)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (E)-pentadec-9-enoate
CID 172877860
[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] heptadecanoate
CID 52928822
[2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate
CID 138237615
[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] nonadecanoate
CID 134784155
[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (E)-octadec-9-enoate
CID 134740038
[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] icosanoate
CID 134723861

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (Z)-docos-13-enoate?
The IUPAC name of [(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (Z)-docos-13-enoate (CID 131822077) is [(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (Z)-docos-13-enoate.
What is the SMILES notation for [(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (Z)-docos-13-enoate?
The canonical SMILES for [(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (Z)-docos-13-enoate?
The InChIKey is ZKSCFMNXRSLQHD-RPBJOJELSA-N. The full InChI is InChI=1S/C45H87O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h17,19,43H,3-16,18,20-42H2,1-2H3,(H2,48,49,50)/b19-17-/t43-/m1/s1.
What are the key properties of [(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (Z)-docos-13-enoate?
[(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (Z)-docos-13-enoate has a molecular weight of 787.16 g/mol, XLogP of 14.19, 43 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (Z)-docos-13-enoate is sourced from PubChem (CID 131822077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).