[(2R)-2-octadeca-9,12-dienoyloxy-3-phosphonooxypropyl] octadeca-9,12-dienoate

C39H69O8P — CID 91288169

IUPAC[(2R)-2-octadeca-9,12-dienoyloxy-3-phosphonooxypropyl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37H,3-10,15-16,21-36H2,1-2H3,(H2,42,43,44)/t37-/m1/s1
InChIKeyOBXRDFNCKFWKNY-DIPNUNPCSA-N
MW696.95 g/mol
LogP11.18
Rot. Bonds34

About [(2R)-2-octadeca-9,12-dienoyloxy-3-phosphonooxypropyl] octadeca-9,12-dienoate

[(2R)-2-octadeca-9,12-dienoyloxy-3-phosphonooxypropyl] octadeca-9,12-dienoate (PubChem CID 91288169) has the molecular formula C39H69O8P and a molecular weight of 696.95 g/mol. Its IUPAC name is [(2R)-2-octadeca-9,12-dienoyloxy-3-phosphonooxypropyl] octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(2R)-2-octadeca-9,12-dienoyloxy-3-phosphonooxypropyl] octadeca-9,12-dienoate
PubChem CID91288169
Molecular FormulaC39H69O8P
Molecular Weight696.95 g/mol
Exact Mass696.47
IUPAC Name[(2R)-2-octadeca-9,12-dienoyloxy-3-phosphonooxypropyl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37H,3-10,15-16,21-36H2,1-2H3,(H2,42,43,44)/t37-/m1/s1
InChIKeyOBXRDFNCKFWKNY-DIPNUNPCSA-N
XLogP11.18
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.95
LogP ≤ 511.18
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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Launch Full Analysis

Related Compounds

(1-phosphonooxy-3-undecanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate
CID 138174782
[(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] (11E,14E)-icosa-11,14-dienoate
CID 134751147
[(2R)-1-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] (6E,9E)-octadeca-6,9-dienoate
CID 134780687
(1-decanoyloxy-3-phosphonooxypropan-2-yl) (11Z,14Z)-icosa-11,14-dienoate
CID 138291658
(1-octanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate
CID 138231253
[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate
CID 138265642
[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate
CID 138226447
[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (E)-docos-13-enoate
CID 134762848
[(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 52928744
[(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 134742809
[(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-docos-11-enoate
CID 52929207
[(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
CID 134741447

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-octadeca-9,12-dienoyloxy-3-phosphonooxypropyl] octadeca-9,12-dienoate?
The IUPAC name of [(2R)-2-octadeca-9,12-dienoyloxy-3-phosphonooxypropyl] octadeca-9,12-dienoate (CID 91288169) is [(2R)-2-octadeca-9,12-dienoyloxy-3-phosphonooxypropyl] octadeca-9,12-dienoate.
What is the SMILES notation for [(2R)-2-octadeca-9,12-dienoyloxy-3-phosphonooxypropyl] octadeca-9,12-dienoate?
The canonical SMILES for [(2R)-2-octadeca-9,12-dienoyloxy-3-phosphonooxypropyl] octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC=CCC=CCCCCC.
What is the InChIKey of [(2R)-2-octadeca-9,12-dienoyloxy-3-phosphonooxypropyl] octadeca-9,12-dienoate?
The InChIKey is OBXRDFNCKFWKNY-DIPNUNPCSA-N. The full InChI is InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37H,3-10,15-16,21-36H2,1-2H3,(H2,42,43,44)/t37-/m1/s1.
What are the key properties of [(2R)-2-octadeca-9,12-dienoyloxy-3-phosphonooxypropyl] octadeca-9,12-dienoate?
[(2R)-2-octadeca-9,12-dienoyloxy-3-phosphonooxypropyl] octadeca-9,12-dienoate has a molecular weight of 696.95 g/mol, XLogP of 11.18, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-octadeca-9,12-dienoyloxy-3-phosphonooxypropyl] octadeca-9,12-dienoate is sourced from PubChem (CID 91288169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).