[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (E)-icos-13-enoate

C39H75O8P — CID 134725129

IUPAC[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (E)-icos-13-enoate
SMILESCCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,37H,3-12,14,16-36H2,1-2H3,(H2,42,43,44)/b15-13+/t37-/m1/s1
InChIKeyCTDAPIOJZOADRO-ZGZYZTDYSA-N
MW703.00 g/mol
LogP11.85
Rot. Bonds37

About [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (E)-icos-13-enoate

[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (E)-icos-13-enoate (PubChem CID 134725129) has the molecular formula C39H75O8P and a molecular weight of 703.00 g/mol. Its IUPAC name is [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (E)-icos-13-enoate.

Molecular Properties

Compound Name[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (E)-icos-13-enoate
PubChem CID134725129
Molecular FormulaC39H75O8P
Molecular Weight703.00 g/mol
Exact Mass702.52
IUPAC Name[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (E)-icos-13-enoate
SMILESCCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,37H,3-12,14,16-36H2,1-2H3,(H2,42,43,44)/b15-13+/t37-/m1/s1
InChIKeyCTDAPIOJZOADRO-ZGZYZTDYSA-N
XLogP11.85
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.00
LogP ≤ 511.85
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'}

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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)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (E)-icos-13-enoate?
The IUPAC name of [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (E)-icos-13-enoate (CID 134725129) is [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (E)-icos-13-enoate.
What is the SMILES notation for [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (E)-icos-13-enoate?
The canonical SMILES for [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (E)-icos-13-enoate is CCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (E)-icos-13-enoate?
The InChIKey is CTDAPIOJZOADRO-ZGZYZTDYSA-N. The full InChI is InChI=1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,37H,3-12,14,16-36H2,1-2H3,(H2,42,43,44)/b15-13+/t37-/m1/s1.
What are the key properties of [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (E)-icos-13-enoate?
[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (E)-icos-13-enoate has a molecular weight of 703.00 g/mol, XLogP of 11.85, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (E)-icos-13-enoate is sourced from PubChem (CID 134725129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).