[2-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate

C49H95O8P — CID 138276781

IUPAC[2-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate
SMILESCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C49H95O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54)57-49(51)44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h20,22,47H,3-19,21,23-46H2,1-2H3,(H2,52,53,54)/b22-20-
InChIKeyUZCOUQAYVAQNTK-XDOYNYLZSA-N
MW843.26 g/mol
LogP15.75
Rot. Bonds47

About [2-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate

[2-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate (PubChem CID 138276781) has the molecular formula C49H95O8P and a molecular weight of 843.26 g/mol. Its IUPAC name is [2-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate.

Molecular Properties

Compound Name[2-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate
PubChem CID138276781
Molecular FormulaC49H95O8P
Molecular Weight843.26 g/mol
Exact Mass842.68
IUPAC Name[2-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate
SMILESCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C49H95O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54)57-49(51)44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h20,22,47H,3-19,21,23-46H2,1-2H3,(H2,52,53,54)/b22-20-
InChIKeyUZCOUQAYVAQNTK-XDOYNYLZSA-N
XLogP15.75
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.26
LogP ≤ 515.75
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 [2-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate?
The IUPAC name of [2-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate (CID 138276781) is [2-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate.
What is the SMILES notation for [2-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate?
The canonical SMILES for [2-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate is CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [2-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate?
The InChIKey is UZCOUQAYVAQNTK-XDOYNYLZSA-N. The full InChI is InChI=1S/C49H95O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54)57-49(51)44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h20,22,47H,3-19,21,23-46H2,1-2H3,(H2,52,53,54)/b22-20-.
What are the key properties of [2-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate?
[2-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate has a molecular weight of 843.26 g/mol, XLogP of 15.75, 47 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate is sourced from PubChem (CID 138276781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).