[(2R)-1-[(Z)-hexadec-1-enoxy]-3-phosphonooxypropan-2-yl] tridecanoate

C32H63O7P — CID 52929657

IUPAC[(2R)-1-[(Z)-hexadec-1-enoxy]-3-phosphonooxypropan-2-yl] tridecanoate
SMILESCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C32H63O7P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-37-29-31(30-38-40(34,35)36)39-32(33)27-25-23-21-19-14-12-10-8-6-4-2/h26,28,31H,3-25,27,29-30H2,1-2H3,(H2,34,35,36)/b28-26-/t31-/m1/s1
InChIKeyMCCZZJYSWPILRB-SKETZCNGSA-N
MW590.82 g/mol
LogP9.94
Rot. Bonds31

About [(2R)-1-[(Z)-hexadec-1-enoxy]-3-phosphonooxypropan-2-yl] tridecanoate

[(2R)-1-[(Z)-hexadec-1-enoxy]-3-phosphonooxypropan-2-yl] tridecanoate (PubChem CID 52929657) has the molecular formula C32H63O7P and a molecular weight of 590.82 g/mol. Its IUPAC name is [(2R)-1-[(Z)-hexadec-1-enoxy]-3-phosphonooxypropan-2-yl] tridecanoate.

Molecular Properties

Compound Name[(2R)-1-[(Z)-hexadec-1-enoxy]-3-phosphonooxypropan-2-yl] tridecanoate
PubChem CID52929657
Molecular FormulaC32H63O7P
Molecular Weight590.82 g/mol
Exact Mass590.43
IUPAC Name[(2R)-1-[(Z)-hexadec-1-enoxy]-3-phosphonooxypropan-2-yl] tridecanoate
SMILESCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C32H63O7P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-37-29-31(30-38-40(34,35)36)39-32(33)27-25-23-21-19-14-12-10-8-6-4-2/h26,28,31H,3-25,27,29-30H2,1-2H3,(H2,34,35,36)/b28-26-/t31-/m1/s1
InChIKeyMCCZZJYSWPILRB-SKETZCNGSA-N
XLogP9.94
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.82
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[(Z)-octadec-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate
CID 52929701
[(2R)-1-[(Z)-icos-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate
CID 52929730
[(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
[(2R)-2-[(E)-icos-13-enoyl]oxy-3-phosphonooxypropyl] tricosanoate
CID 134772361
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(Z)-hexadec-1-enoxy]-3-phosphonooxypropan-2-yl] tridecanoate?
The IUPAC name of [(2R)-1-[(Z)-hexadec-1-enoxy]-3-phosphonooxypropan-2-yl] tridecanoate (CID 52929657) is [(2R)-1-[(Z)-hexadec-1-enoxy]-3-phosphonooxypropan-2-yl] tridecanoate.
What is the SMILES notation for [(2R)-1-[(Z)-hexadec-1-enoxy]-3-phosphonooxypropan-2-yl] tridecanoate?
The canonical SMILES for [(2R)-1-[(Z)-hexadec-1-enoxy]-3-phosphonooxypropan-2-yl] tridecanoate is CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-[(Z)-hexadec-1-enoxy]-3-phosphonooxypropan-2-yl] tridecanoate?
The InChIKey is MCCZZJYSWPILRB-SKETZCNGSA-N. The full InChI is InChI=1S/C32H63O7P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-37-29-31(30-38-40(34,35)36)39-32(33)27-25-23-21-19-14-12-10-8-6-4-2/h26,28,31H,3-25,27,29-30H2,1-2H3,(H2,34,35,36)/b28-26-/t31-/m1/s1.
What are the key properties of [(2R)-1-[(Z)-hexadec-1-enoxy]-3-phosphonooxypropan-2-yl] tridecanoate?
[(2R)-1-[(Z)-hexadec-1-enoxy]-3-phosphonooxypropan-2-yl] tridecanoate has a molecular weight of 590.82 g/mol, XLogP of 9.94, 31 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(Z)-hexadec-1-enoxy]-3-phosphonooxypropan-2-yl] tridecanoate is sourced from PubChem (CID 52929657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).