[(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-icos-13-enoate

C37H69O8P — CID 134747743

IUPAC[(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-icos-13-enoate
SMILESCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C/CCCCCC
InChIInChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-14-12-10-8-6-4-2/h10,12-13,15,35H,3-9,11,14,16-34H2,1-2H3,(H2,40,41,42)/b12-10+,15-13+/t35-/m1/s1
InChIKeyLRPIVLDFOKRTNI-NEDWOKTNSA-N
MW672.93 g/mol
LogP10.85
Rot. Bonds34

About [(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-icos-13-enoate

[(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-icos-13-enoate (PubChem CID 134747743) has the molecular formula C37H69O8P and a molecular weight of 672.93 g/mol. Its IUPAC name is [(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-icos-13-enoate.

Molecular Properties

Compound Name[(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-icos-13-enoate
PubChem CID134747743
Molecular FormulaC37H69O8P
Molecular Weight672.93 g/mol
Exact Mass672.47
IUPAC Name[(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-icos-13-enoate
SMILESCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C/CCCCCC
InChIInChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-14-12-10-8-6-4-2/h10,12-13,15,35H,3-9,11,14,16-34H2,1-2H3,(H2,40,41,42)/b12-10+,15-13+/t35-/m1/s1
InChIKeyLRPIVLDFOKRTNI-NEDWOKTNSA-N
XLogP10.85
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.93
LogP ≤ 510.85
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'}

Analyze [(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-icos-13-enoate with MolForge

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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
[(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-11-enoate
CID 134748991
[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)-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)-icos-13-enoate?
The IUPAC name of [(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-icos-13-enoate (CID 134747743) is [(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-icos-13-enoate.
What is the SMILES notation for [(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-icos-13-enoate?
The canonical SMILES for [(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-icos-13-enoate is CCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C/CCCCCC.
What is the InChIKey of [(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-icos-13-enoate?
The InChIKey is LRPIVLDFOKRTNI-NEDWOKTNSA-N. The full InChI is InChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-14-12-10-8-6-4-2/h10,12-13,15,35H,3-9,11,14,16-34H2,1-2H3,(H2,40,41,42)/b12-10+,15-13+/t35-/m1/s1.
What are the key properties of [(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-icos-13-enoate?
[(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-icos-13-enoate has a molecular weight of 672.93 g/mol, XLogP of 10.85, 34 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)-icos-13-enoate is sourced from PubChem (CID 134747743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).