[2-[(Z)-docos-13-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate

C50H97O8P — CID 138228087

IUPAC[2-[(Z)-docos-13-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C50H97O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-32-34-36-38-40-42-44-49(51)56-46-48(47-57-59(53,54)55)58-50(52)45-43-41-39-37-35-33-31-29-26-22-20-18-16-14-12-10-8-6-4-2/h18,20,48H,3-17,19,21-47H2,1-2H3,(H2,53,54,55)/b20-18-
InChIKeyOKRKKPVNNVBVRI-ZZEZOPTASA-N
MW857.29 g/mol
LogP16.14
Rot. Bonds48

About [2-[(Z)-docos-13-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate

[2-[(Z)-docos-13-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate (PubChem CID 138228087) has the molecular formula C50H97O8P and a molecular weight of 857.29 g/mol. Its IUPAC name is [2-[(Z)-docos-13-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate.

Molecular Properties

Compound Name[2-[(Z)-docos-13-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate
PubChem CID138228087
Molecular FormulaC50H97O8P
Molecular Weight857.29 g/mol
Exact Mass856.69
IUPAC Name[2-[(Z)-docos-13-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C50H97O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-32-34-36-38-40-42-44-49(51)56-46-48(47-57-59(53,54)55)58-50(52)45-43-41-39-37-35-33-31-29-26-22-20-18-16-14-12-10-8-6-4-2/h18,20,48H,3-17,19,21-47H2,1-2H3,(H2,53,54,55)/b20-18-
InChIKeyOKRKKPVNNVBVRI-ZZEZOPTASA-N
XLogP16.14
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.29
LogP ≤ 516.14
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)-docos-13-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate?
The IUPAC name of [2-[(Z)-docos-13-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate (CID 138228087) is [2-[(Z)-docos-13-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate.
What is the SMILES notation for [2-[(Z)-docos-13-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate?
The canonical SMILES for [2-[(Z)-docos-13-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [2-[(Z)-docos-13-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate?
The InChIKey is OKRKKPVNNVBVRI-ZZEZOPTASA-N. The full InChI is InChI=1S/C50H97O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-32-34-36-38-40-42-44-49(51)56-46-48(47-57-59(53,54)55)58-50(52)45-43-41-39-37-35-33-31-29-26-22-20-18-16-14-12-10-8-6-4-2/h18,20,48H,3-17,19,21-47H2,1-2H3,(H2,53,54,55)/b20-18-.
What are the key properties of [2-[(Z)-docos-13-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate?
[2-[(Z)-docos-13-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate has a molecular weight of 857.29 g/mol, XLogP of 16.14, 48 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-docos-13-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate is sourced from PubChem (CID 138228087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).