[(2R)-2-octa-2,4-dienoyloxy-3-phosphonooxypropyl] octa-2,4-dienoate

C19H29O8P — CID 175900812

IUPAC[(2R)-2-octa-2,4-dienoyloxy-3-phosphonooxypropyl] octa-2,4-dienoate
SMILESCCCC=CC=CC(=O)OC[C@H](COP(=O)(O)O)OC(=O)C=CC=CCCC
InChIInChI=1S/C19H29O8P/c1-3-5-7-9-11-13-18(20)25-15-17(16-26-28(22,23)24)27-19(21)14-12-10-8-6-4-2/h7-14,17H,3-6,15-16H2,1-2H3,(H2,22,23,24)/t17-/m1/s1
InChIKeySAICZQOQAMVUCL-QGZVFWFLSA-N
MW416.41 g/mol
LogP3.38
Rot. Bonds14

About [(2R)-2-octa-2,4-dienoyloxy-3-phosphonooxypropyl] octa-2,4-dienoate

[(2R)-2-octa-2,4-dienoyloxy-3-phosphonooxypropyl] octa-2,4-dienoate (PubChem CID 175900812) has the molecular formula C19H29O8P and a molecular weight of 416.41 g/mol. Its IUPAC name is [(2R)-2-octa-2,4-dienoyloxy-3-phosphonooxypropyl] octa-2,4-dienoate.

Molecular Properties

Compound Name[(2R)-2-octa-2,4-dienoyloxy-3-phosphonooxypropyl] octa-2,4-dienoate
PubChem CID175900812
Molecular FormulaC19H29O8P
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name[(2R)-2-octa-2,4-dienoyloxy-3-phosphonooxypropyl] octa-2,4-dienoate
SMILESCCCC=CC=CC(=O)OC[C@H](COP(=O)(O)O)OC(=O)C=CC=CCCC
InChIInChI=1S/C19H29O8P/c1-3-5-7-9-11-13-18(20)25-15-17(16-26-28(22,23)24)27-19(21)14-12-10-8-6-4-2/h7-14,17H,3-6,15-16H2,1-2H3,(H2,22,23,24)/t17-/m1/s1
InChIKeySAICZQOQAMVUCL-QGZVFWFLSA-N
XLogP3.38
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-hexadeca-2,4-dienoyloxy-3-phosphonooxypropan-2-yl] hexadecanoate
CID 87224295
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate
CID 134765087
2,3-bis[[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy]propyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
CID 19877466
[(2R)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-phosphonooxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate
CID 134730530
[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate
CID 134746935
2-[[(2S)-2,3-bis[[(2E,4E)-icosa-2,4-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313628
[(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-phosphonooxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
CID 134774822
[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate
CID 134736745
2-[[(2R)-2,3-di(icosa-2,4,6,8,10,12-hexaenoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 151168003
2-[hydroxy-[(2R)-2-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 175960848
(2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate
CID 139996737
[(2R)-2,3-di(docosa-2,4,6,8,10,12-hexaenoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87082298

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-octa-2,4-dienoyloxy-3-phosphonooxypropyl] octa-2,4-dienoate?
The IUPAC name of [(2R)-2-octa-2,4-dienoyloxy-3-phosphonooxypropyl] octa-2,4-dienoate (CID 175900812) is [(2R)-2-octa-2,4-dienoyloxy-3-phosphonooxypropyl] octa-2,4-dienoate.
What is the SMILES notation for [(2R)-2-octa-2,4-dienoyloxy-3-phosphonooxypropyl] octa-2,4-dienoate?
The canonical SMILES for [(2R)-2-octa-2,4-dienoyloxy-3-phosphonooxypropyl] octa-2,4-dienoate is CCCC=CC=CC(=O)OC[C@H](COP(=O)(O)O)OC(=O)C=CC=CCCC.
What is the InChIKey of [(2R)-2-octa-2,4-dienoyloxy-3-phosphonooxypropyl] octa-2,4-dienoate?
The InChIKey is SAICZQOQAMVUCL-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H29O8P/c1-3-5-7-9-11-13-18(20)25-15-17(16-26-28(22,23)24)27-19(21)14-12-10-8-6-4-2/h7-14,17H,3-6,15-16H2,1-2H3,(H2,22,23,24)/t17-/m1/s1.
What are the key properties of [(2R)-2-octa-2,4-dienoyloxy-3-phosphonooxypropyl] octa-2,4-dienoate?
[(2R)-2-octa-2,4-dienoyloxy-3-phosphonooxypropyl] octa-2,4-dienoate has a molecular weight of 416.41 g/mol, XLogP of 3.38, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-octa-2,4-dienoyloxy-3-phosphonooxypropyl] octa-2,4-dienoate is sourced from PubChem (CID 175900812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).