(1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate

C40H77O8P — CID 138305064

IUPAC(1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C40H77O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-14-12-10-8-6-4-2/h18-19,38H,3-17,20-37H2,1-2H3,(H2,43,44,45)/b19-18-
InChIKeyYIRFDONPCWWTMV-HNENSFHCSA-N
MW717.02 g/mol
LogP12.24
Rot. Bonds38

About (1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate

(1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate (PubChem CID 138305064) has the molecular formula C40H77O8P and a molecular weight of 717.02 g/mol. Its IUPAC name is (1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate.

Molecular Properties

Compound Name(1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate
PubChem CID138305064
Molecular FormulaC40H77O8P
Molecular Weight717.02 g/mol
Exact Mass716.54
IUPAC Name(1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C40H77O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-14-12-10-8-6-4-2/h18-19,38H,3-17,20-37H2,1-2H3,(H2,43,44,45)/b19-18-
InChIKeyYIRFDONPCWWTMV-HNENSFHCSA-N
XLogP12.24
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.02
LogP ≤ 512.24
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 (1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate?
The IUPAC name of (1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate (CID 138305064) is (1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate.
What is the SMILES notation for (1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate?
The canonical SMILES for (1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate is CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of (1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate?
The InChIKey is YIRFDONPCWWTMV-HNENSFHCSA-N. The full InChI is InChI=1S/C40H77O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-14-12-10-8-6-4-2/h18-19,38H,3-17,20-37H2,1-2H3,(H2,43,44,45)/b19-18-.
What are the key properties of (1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate?
(1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate has a molecular weight of 717.02 g/mol, XLogP of 12.24, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate is sourced from PubChem (CID 138305064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).