[(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate

C46H89O8P — CID 134772945

IUPAC[(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate
SMILESCCCCCCCCCCCCC/C=C/CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H89O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-46(48)54-44(43-53-55(49,50)51)42-52-45(47)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h34,36,44H,3-33,35,37-43H2,1-2H3,(H2,49,50,51)/b36-34+/t44-/m1/s1
InChIKeyVGGOKOCHXQQJLS-USJPSIKXSA-N
MW801.18 g/mol
LogP14.58
Rot. Bonds44

About [(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate

[(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate (PubChem CID 134772945) has the molecular formula C46H89O8P and a molecular weight of 801.18 g/mol. Its IUPAC name is [(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate.

Molecular Properties

Compound Name[(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate
PubChem CID134772945
Molecular FormulaC46H89O8P
Molecular Weight801.18 g/mol
Exact Mass800.63
IUPAC Name[(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate
SMILESCCCCCCCCCCCCC/C=C/CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H89O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-46(48)54-44(43-53-55(49,50)51)42-52-45(47)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h34,36,44H,3-33,35,37-43H2,1-2H3,(H2,49,50,51)/b36-34+/t44-/m1/s1
InChIKeyVGGOKOCHXQQJLS-USJPSIKXSA-N
XLogP14.58
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.18
LogP ≤ 514.58
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-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropyl] hexacosanoate
CID 134747459
[2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate
CID 138237615
[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] nonadecanoate
CID 134784155
[(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
[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (E)-octadec-9-enoate
CID 134740038

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate?
The IUPAC name of [(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate (CID 134772945) is [(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate.
What is the SMILES notation for [(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate?
The canonical SMILES for [(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate is CCCCCCCCCCCCC/C=C/CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate?
The InChIKey is VGGOKOCHXQQJLS-USJPSIKXSA-N. The full InChI is InChI=1S/C46H89O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-46(48)54-44(43-53-55(49,50)51)42-52-45(47)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h34,36,44H,3-33,35,37-43H2,1-2H3,(H2,49,50,51)/b36-34+/t44-/m1/s1.
What are the key properties of [(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate?
[(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate has a molecular weight of 801.18 g/mol, XLogP of 14.58, 44 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate is sourced from PubChem (CID 134772945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).