[2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate

C47H91O8P — CID 138237615

IUPAC[2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate
SMILESCCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C47H91O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-27-20-18-16-14-12-10-8-6-4-2/h20,27,45H,3-19,21-26,28-44H2,1-2H3,(H2,50,51,52)/b27-20-
InChIKeyPOGFHPBKTGYZCA-OOAXWGSJSA-N
MW815.21 g/mol
LogP14.97
Rot. Bonds45

About [2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate

[2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate (PubChem CID 138237615) has the molecular formula C47H91O8P and a molecular weight of 815.21 g/mol. Its IUPAC name is [2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate.

Molecular Properties

Compound Name[2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate
PubChem CID138237615
Molecular FormulaC47H91O8P
Molecular Weight815.21 g/mol
Exact Mass814.65
IUPAC Name[2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate
SMILESCCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C47H91O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-27-20-18-16-14-12-10-8-6-4-2/h20,27,45H,3-19,21-26,28-44H2,1-2H3,(H2,50,51,52)/b27-20-
InChIKeyPOGFHPBKTGYZCA-OOAXWGSJSA-N
XLogP14.97
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.21
LogP ≤ 514.97
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
[(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
[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate
CID 134748378

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate?
The IUPAC name of [2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate (CID 138237615) is [2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate.
What is the SMILES notation for [2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate?
The canonical SMILES for [2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate is CCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate?
The InChIKey is POGFHPBKTGYZCA-OOAXWGSJSA-N. The full InChI is InChI=1S/C47H91O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-27-20-18-16-14-12-10-8-6-4-2/h20,27,45H,3-19,21-26,28-44H2,1-2H3,(H2,50,51,52)/b27-20-.
What are the key properties of [2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate?
[2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate has a molecular weight of 815.21 g/mol, XLogP of 14.97, 45 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate is sourced from PubChem (CID 138237615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).