[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-docos-13-enoate

C43H81O8P — CID 134725611

IUPAC[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-docos-13-enoate
SMILESC=CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C43H81O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h4,17,19,41H,2-3,5-16,18,20-40H2,1H3,(H2,46,47,48)/b19-17+/t41-/m1/s1
InChIKeyCXOARRVANYSIHO-KMSYAIQKSA-N
MW757.09 g/mol
LogP13.19
Rot. Bonds41

About [(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-docos-13-enoate

[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-docos-13-enoate (PubChem CID 134725611) has the molecular formula C43H81O8P and a molecular weight of 757.09 g/mol. Its IUPAC name is [(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-docos-13-enoate.

Molecular Properties

Compound Name[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-docos-13-enoate
PubChem CID134725611
Molecular FormulaC43H81O8P
Molecular Weight757.09 g/mol
Exact Mass756.57
IUPAC Name[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-docos-13-enoate
SMILESC=CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C43H81O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h4,17,19,41H,2-3,5-16,18,20-40H2,1H3,(H2,46,47,48)/b19-17+/t41-/m1/s1
InChIKeyCXOARRVANYSIHO-KMSYAIQKSA-N
XLogP13.19
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.09
LogP ≤ 513.19
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)-1-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropan-2-yl] octadec-17-enoate
CID 134742323
[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-octadec-4-enoate
CID 134768062
[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] octadecanoate
CID 134739666
[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] octadec-17-enoate
CID 134753864
[(2R)-1-octadec-17-enoyloxy-3-phosphonooxypropan-2-yl] (9E,11E)-octadeca-9,11-dienoate
CID 134758213
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-docos-13-enoate?
The IUPAC name of [(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-docos-13-enoate (CID 134725611) is [(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-docos-13-enoate.
What is the SMILES notation for [(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-docos-13-enoate?
The canonical SMILES for [(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-docos-13-enoate is C=CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-docos-13-enoate?
The InChIKey is CXOARRVANYSIHO-KMSYAIQKSA-N. The full InChI is InChI=1S/C43H81O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h4,17,19,41H,2-3,5-16,18,20-40H2,1H3,(H2,46,47,48)/b19-17+/t41-/m1/s1.
What are the key properties of [(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-docos-13-enoate?
[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-docos-13-enoate has a molecular weight of 757.09 g/mol, XLogP of 13.19, 41 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-docos-13-enoate is sourced from PubChem (CID 134725611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).