[(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-11-enoate

C35H65O8P — CID 134748991

IUPAC[(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-11-enoate
SMILESCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC/C=C/CCCCCC
InChIInChI=1S/C35H65O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h10,12-13,15,33H,3-9,11,14,16-32H2,1-2H3,(H2,38,39,40)/b12-10+,15-13+/t33-/m1/s1
InChIKeyMCUJBGLOVMNSCA-CWLUQWBFSA-N
MW644.87 g/mol
LogP10.07
Rot. Bonds32

About [(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-11-enoate

[(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-11-enoate (PubChem CID 134748991) has the molecular formula C35H65O8P and a molecular weight of 644.87 g/mol. Its IUPAC name is [(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-11-enoate.

Molecular Properties

Compound Name[(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-11-enoate
PubChem CID134748991
Molecular FormulaC35H65O8P
Molecular Weight644.87 g/mol
Exact Mass644.44
IUPAC Name[(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-11-enoate
SMILESCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC/C=C/CCCCCC
InChIInChI=1S/C35H65O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h10,12-13,15,33H,3-9,11,14,16-32H2,1-2H3,(H2,38,39,40)/b12-10+,15-13+/t33-/m1/s1
InChIKeyMCUJBGLOVMNSCA-CWLUQWBFSA-N
XLogP10.07
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.87
LogP ≤ 510.07
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

(1-hexanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tetradec-9-enoate
CID 138244829
[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (E)-octadec-13-enoate
CID 134763649
[3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate
CID 138225683
[(2R)-2-decanoyloxy-3-phosphonooxypropyl] (E)-octadec-13-enoate
CID 134772220
[(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-pentadec-9-enoate
CID 52928755
(1-nonanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tetradec-9-enoate
CID 138290907
[(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-icos-13-enoate
CID 134747743
[(2R)-2-[(E)-octadec-13-enoyl]oxy-3-phosphonooxypropyl] hexacosanoate
CID 134720312
[(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (E)-octadec-11-enoate
CID 134739523
[(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (E)-hexadec-9-enoate
CID 134761180
[(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134741911
[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate
CID 52928787

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-11-enoate?
The IUPAC name of [(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-11-enoate (CID 134748991) is [(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-11-enoate.
What is the SMILES notation for [(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-11-enoate?
The canonical SMILES for [(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-11-enoate is CCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC/C=C/CCCCCC.
What is the InChIKey of [(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-11-enoate?
The InChIKey is MCUJBGLOVMNSCA-CWLUQWBFSA-N. The full InChI is InChI=1S/C35H65O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h10,12-13,15,33H,3-9,11,14,16-32H2,1-2H3,(H2,38,39,40)/b12-10+,15-13+/t33-/m1/s1.
What are the key properties of [(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-11-enoate?
[(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-11-enoate has a molecular weight of 644.87 g/mol, XLogP of 10.07, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-11-enoate is sourced from PubChem (CID 134748991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).