2-[2-(2-octadeca-9,12-dienoyloxypropoxy)propoxy]propyl octadeca-9,12-dienoate

C45H80O6 — CID 154344904

IUPAC2-[2-(2-octadeca-9,12-dienoyloxypropoxy)propoxy]propyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCC(C)OCC(C)OCC(C)OC(=O)CCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C45H80O6/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44(46)50-39-42(4)48-38-41(3)49-40-43(5)51-45(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,41-43H,6-13,18-19,24-40H2,1-5H3
InChIKeyJVFOFKSFJGNXCA-UHFFFAOYSA-N
MW717.13 g/mol
LogP12.90
Rot. Bonds37

About 2-[2-(2-octadeca-9,12-dienoyloxypropoxy)propoxy]propyl octadeca-9,12-dienoate

2-[2-(2-octadeca-9,12-dienoyloxypropoxy)propoxy]propyl octadeca-9,12-dienoate (PubChem CID 154344904) has the molecular formula C45H80O6 and a molecular weight of 717.13 g/mol. Its IUPAC name is 2-[2-(2-octadeca-9,12-dienoyloxypropoxy)propoxy]propyl octadeca-9,12-dienoate.

Molecular Properties

Compound Name2-[2-(2-octadeca-9,12-dienoyloxypropoxy)propoxy]propyl octadeca-9,12-dienoate
PubChem CID154344904
Molecular FormulaC45H80O6
Molecular Weight717.13 g/mol
Exact Mass716.60
IUPAC Name2-[2-(2-octadeca-9,12-dienoyloxypropoxy)propoxy]propyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCC(C)OCC(C)OCC(C)OC(=O)CCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C45H80O6/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44(46)50-39-42(4)48-38-41(3)49-40-43(5)51-45(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,41-43H,6-13,18-19,24-40H2,1-5H3
InChIKeyJVFOFKSFJGNXCA-UHFFFAOYSA-N
XLogP12.90
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.13
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[2-(2-octadeca-9,12-dienoyloxypropoxy)propoxy]propyl octadeca-9,12-dienoate with MolForge

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Launch Full Analysis

Related Compounds

1-hexadecanoyloxypropan-2-yl (5E,8E,11E,14E)-octadeca-5,8,11,14-tetraenoate
CID 88562121
[(2S)-2,3-di(octadeca-9,12-dienoyloxy)propyl] icosanoate
CID 162810984
[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate
CID 165182470
[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-hexacosanoyloxypropyl] hexacosanoate
CID 165233659
[(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-dodecanoyloxypropan-2-yl] (Z)-docos-11-enoate
CID 56937449
(2-icosanoyloxy-3-octadecanoyloxypropyl) (21Z,24Z)-dotriaconta-21,24-dienoate
CID 165210387
[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] triacontanoate
CID 165239740
[1-icosanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (Z)-tetracos-13-enoate
CID 165207285
[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate
CID 165218282
[3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate
CID 165250790
[3-dodecanoyloxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
CID 138267103
[3-[(Z)-heptadec-9-enoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] nonacosanoate
CID 165332652

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-octadeca-9,12-dienoyloxypropoxy)propoxy]propyl octadeca-9,12-dienoate?
The IUPAC name of 2-[2-(2-octadeca-9,12-dienoyloxypropoxy)propoxy]propyl octadeca-9,12-dienoate (CID 154344904) is 2-[2-(2-octadeca-9,12-dienoyloxypropoxy)propoxy]propyl octadeca-9,12-dienoate.
What is the SMILES notation for 2-[2-(2-octadeca-9,12-dienoyloxypropoxy)propoxy]propyl octadeca-9,12-dienoate?
The canonical SMILES for 2-[2-(2-octadeca-9,12-dienoyloxypropoxy)propoxy]propyl octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OCC(C)OCC(C)OCC(C)OC(=O)CCCCCCCC=CCC=CCCCCC.
What is the InChIKey of 2-[2-(2-octadeca-9,12-dienoyloxypropoxy)propoxy]propyl octadeca-9,12-dienoate?
The InChIKey is JVFOFKSFJGNXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H80O6/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44(46)50-39-42(4)48-38-41(3)49-40-43(5)51-45(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,41-43H,6-13,18-19,24-40H2,1-5H3.
What are the key properties of 2-[2-(2-octadeca-9,12-dienoyloxypropoxy)propoxy]propyl octadeca-9,12-dienoate?
2-[2-(2-octadeca-9,12-dienoyloxypropoxy)propoxy]propyl octadeca-9,12-dienoate has a molecular weight of 717.13 g/mol, XLogP of 12.90, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-octadeca-9,12-dienoyloxypropoxy)propoxy]propyl octadeca-9,12-dienoate is sourced from PubChem (CID 154344904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).