octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)

C162H320O34 — CID 159051686

IUPACoctakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/8C18H34O2.6C3H8O3/c8*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6*4-1-3(6)2-5/h8*9-10H,2-8,11-17H2,1H3,(H,19,20);6*3-6H,1-2H2/b8*10-9-;;;;;;
InChIKeyJXIOOQBPFXJWEE-QKUCXIMESA-N
MW2812.31 g/mol
LogP38.86
Rot. Bonds132

About octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)

octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol) (PubChem CID 159051686) has the molecular formula C162H320O34 and a molecular weight of 2812.31 g/mol. Its IUPAC name is octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol).

Molecular Properties

Compound Nameoctakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
PubChem CID159051686
Molecular FormulaC162H320O34
Molecular Weight2812.31 g/mol
Exact Mass2810.33
IUPAC Nameoctakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/8C18H34O2.6C3H8O3/c8*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6*4-1-3(6)2-5/h8*9-10H,2-8,11-17H2,1H3,(H,19,20);6*3-6H,1-2H2/b8*10-9-;;;;;;
InChIKeyJXIOOQBPFXJWEE-QKUCXIMESA-N
XLogP38.86
TPSA662.54 Ų
H-Bond Donors26
H-Bond Acceptors26
Rotatable Bonds132
Heavy Atoms196
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002812.31
LogP ≤ 538.86
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol) with MolForge

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Related Compounds

propane-1,2,3-triol;tris(tetradec-6-enoic acid)
CID 173409589
decakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 158491758
tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol)
CID 160707384
acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol
CID 170849515
acetic acid;octadec-9-enoic acid;propane-1,2,3-triol;tetradecanoic acid
CID 170849518
acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol
CID 158015125
propane-1,2,3-triol;tris(tetradec-9-enoic acid)
CID 173239402
(9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol)
CID 170352418
(9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol
CID 175437080
(Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol
CID 175940096
butane-1,2-diol;octadec-9-enoic acid
CID 173033220
(Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid
CID 158902601

Frequently Asked Questions

What is the IUPAC name of octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)?
The IUPAC name of octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol) (CID 159051686) is octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol).
What is the SMILES notation for octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)?
The canonical SMILES for octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol) is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.
What is the InChIKey of octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)?
The InChIKey is JXIOOQBPFXJWEE-QKUCXIMESA-N. The full InChI is InChI=1S/8C18H34O2.6C3H8O3/c8*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6*4-1-3(6)2-5/h8*9-10H,2-8,11-17H2,1H3,(H,19,20);6*3-6H,1-2H2/b8*10-9-;;;;;;.
What are the key properties of octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)?
octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol) has a molecular weight of 2812.31 g/mol, XLogP of 38.86, 132 rotatable bonds, 26 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol) is sourced from PubChem (CID 159051686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).