[(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,12E)-heptadeca-9,12-dienoate

C36H65O8P — CID 134751537

IUPAC[(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,12E)-heptadeca-9,12-dienoate
SMILESCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC/C=C/CCCCCCCC
InChIInChI=1S/C36H65O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h9,11,15,17-18,21,34H,3-8,10,12-14,16,19-20,22-33H2,1-2H3,(H2,39,40,41)/b11-9+,17-15+,21-18+/t34-/m1/s1
InChIKeyNAMCXWWFGRLZTG-MQVCPVSNSA-N
MW656.88 g/mol
LogP10.23
Rot. Bonds32

About [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,12E)-heptadeca-9,12-dienoate

[(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,12E)-heptadeca-9,12-dienoate (PubChem CID 134751537) has the molecular formula C36H65O8P and a molecular weight of 656.88 g/mol. Its IUPAC name is [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,12E)-heptadeca-9,12-dienoate.

Molecular Properties

Compound Name[(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,12E)-heptadeca-9,12-dienoate
PubChem CID134751537
Molecular FormulaC36H65O8P
Molecular Weight656.88 g/mol
Exact Mass656.44
IUPAC Name[(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,12E)-heptadeca-9,12-dienoate
SMILESCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC/C=C/CCCCCCCC
InChIInChI=1S/C36H65O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h9,11,15,17-18,21,34H,3-8,10,12-14,16,19-20,22-33H2,1-2H3,(H2,39,40,41)/b11-9+,17-15+,21-18+/t34-/m1/s1
InChIKeyNAMCXWWFGRLZTG-MQVCPVSNSA-N
XLogP10.23
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.88
LogP ≤ 510.23
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

[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate
CID 138295157
[1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 138315507
[(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate
CID 134785249
(1-hexanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-heptadeca-9,12-dienoate
CID 138145194
[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (6E,9E)-octadeca-6,9-dienoate
CID 134744161
[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-heptadec-9-enoate
CID 138181771
[(2R)-2-[(E)-octadec-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134735184
[(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
CID 134741447
[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
CID 25245192
[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-phosphonooxypropyl] docosanoate
CID 138275587
[(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
CID 134749416
[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate
CID 138226447

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,12E)-heptadeca-9,12-dienoate?
The IUPAC name of [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,12E)-heptadeca-9,12-dienoate (CID 134751537) is [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,12E)-heptadeca-9,12-dienoate.
What is the SMILES notation for [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,12E)-heptadeca-9,12-dienoate?
The canonical SMILES for [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,12E)-heptadeca-9,12-dienoate is CCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC/C=C/CCCCCCCC.
What is the InChIKey of [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,12E)-heptadeca-9,12-dienoate?
The InChIKey is NAMCXWWFGRLZTG-MQVCPVSNSA-N. The full InChI is InChI=1S/C36H65O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h9,11,15,17-18,21,34H,3-8,10,12-14,16,19-20,22-33H2,1-2H3,(H2,39,40,41)/b11-9+,17-15+,21-18+/t34-/m1/s1.
What are the key properties of [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,12E)-heptadeca-9,12-dienoate?
[(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,12E)-heptadeca-9,12-dienoate has a molecular weight of 656.88 g/mol, XLogP of 10.23, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,12E)-heptadeca-9,12-dienoate is sourced from PubChem (CID 134751537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).