[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (E)-octadec-9-enoate

C37H71O8P — CID 134785407

IUPAC[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/b18-17+/t35-/m1/s1
InChIKeyZSXHMDPHNCOWSV-CXYKYQSXSA-N
MW674.94 g/mol
LogP11.07
Rot. Bonds35

About [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (E)-octadec-9-enoate

[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (E)-octadec-9-enoate (PubChem CID 134785407) has the molecular formula C37H71O8P and a molecular weight of 674.94 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (E)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (E)-octadec-9-enoate
PubChem CID134785407
Molecular FormulaC37H71O8P
Molecular Weight674.94 g/mol
Exact Mass674.49
IUPAC Name[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/b18-17+/t35-/m1/s1
InChIKeyZSXHMDPHNCOWSV-CXYKYQSXSA-N
XLogP11.07
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.94
LogP ≤ 511.07
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

[(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-hexadecanoyloxy-3-phosphonooxypropyl] (E)-octadec-9-enoate?
The IUPAC name of [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (E)-octadec-9-enoate (CID 134785407) is [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (E)-octadec-9-enoate.
What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (E)-octadec-9-enoate?
The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (E)-octadec-9-enoate?
The InChIKey is ZSXHMDPHNCOWSV-CXYKYQSXSA-N. The full InChI is InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/b18-17+/t35-/m1/s1.
What are the key properties of [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (E)-octadec-9-enoate?
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (E)-octadec-9-enoate has a molecular weight of 674.94 g/mol, XLogP of 11.07, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (E)-octadec-9-enoate is sourced from PubChem (CID 134785407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).