[(2R)-2-decanoyloxy-3-phosphonooxypropyl] (E)-icos-13-enoate

C33H63O8P — CID 134718412

IUPAC[(2R)-2-decanoyloxy-3-phosphonooxypropyl] (E)-icos-13-enoate
SMILESCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC
InChIInChI=1S/C33H63O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-21-10-8-6-4-2/h12-13,31H,3-11,14-30H2,1-2H3,(H2,36,37,38)/b13-12+/t31-/m1/s1
InChIKeyAJROVXAWWREGGN-MSDMSBKNSA-N
MW618.83 g/mol
LogP9.51
Rot. Bonds31

About [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (E)-icos-13-enoate

[(2R)-2-decanoyloxy-3-phosphonooxypropyl] (E)-icos-13-enoate (PubChem CID 134718412) has the molecular formula C33H63O8P and a molecular weight of 618.83 g/mol. Its IUPAC name is [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (E)-icos-13-enoate.

Molecular Properties

Compound Name[(2R)-2-decanoyloxy-3-phosphonooxypropyl] (E)-icos-13-enoate
PubChem CID134718412
Molecular FormulaC33H63O8P
Molecular Weight618.83 g/mol
Exact Mass618.43
IUPAC Name[(2R)-2-decanoyloxy-3-phosphonooxypropyl] (E)-icos-13-enoate
SMILESCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC
InChIInChI=1S/C33H63O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-21-10-8-6-4-2/h12-13,31H,3-11,14-30H2,1-2H3,(H2,36,37,38)/b13-12+/t31-/m1/s1
InChIKeyAJROVXAWWREGGN-MSDMSBKNSA-N
XLogP9.51
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.83
LogP ≤ 59.51
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-decanoyloxy-3-phosphonooxypropyl] (E)-icos-13-enoate?
The IUPAC name of [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (E)-icos-13-enoate (CID 134718412) is [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (E)-icos-13-enoate.
What is the SMILES notation for [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (E)-icos-13-enoate?
The canonical SMILES for [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (E)-icos-13-enoate is CCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC.
What is the InChIKey of [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (E)-icos-13-enoate?
The InChIKey is AJROVXAWWREGGN-MSDMSBKNSA-N. The full InChI is InChI=1S/C33H63O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-21-10-8-6-4-2/h12-13,31H,3-11,14-30H2,1-2H3,(H2,36,37,38)/b13-12+/t31-/m1/s1.
What are the key properties of [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (E)-icos-13-enoate?
[(2R)-2-decanoyloxy-3-phosphonooxypropyl] (E)-icos-13-enoate has a molecular weight of 618.83 g/mol, XLogP of 9.51, 31 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (E)-icos-13-enoate is sourced from PubChem (CID 134718412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).