acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol

C59H114O11 — CID 158015125

IUPACacetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol
SMILESCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.OCC(O)CO
InChIInChI=1S/3C18H34O2.C3H8O3.C2H4O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5;1-2(3)4/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);3-6H,1-2H2;1H3,(H,3,4)/b3*10-9-;;
InChIKeyLFMXLYBQQXABIJ-BQGNPDQISA-N
MW999.55 g/mol
LogP16.75
Rot. Bonds47

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

acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol (PubChem CID 158015125) has the molecular formula C59H114O11 and a molecular weight of 999.55 g/mol. Its IUPAC name is acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol.

Molecular Properties

Compound Nameacetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol
PubChem CID158015125
Molecular FormulaC59H114O11
Molecular Weight999.55 g/mol
Exact Mass998.84
IUPAC Nameacetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol
SMILESCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.OCC(O)CO
InChIInChI=1S/3C18H34O2.C3H8O3.C2H4O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5;1-2(3)4/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);3-6H,1-2H2;1H3,(H,3,4)/b3*10-9-;;
InChIKeyLFMXLYBQQXABIJ-BQGNPDQISA-N
XLogP16.75
TPSA209.89 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.55
LogP ≤ 516.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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
propane-1,2,3-triol;tris(tetradec-6-enoic acid)
CID 173409589
octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 159051686
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
propane-1,2,3-triol;tris(tetradec-9-enoic acid)
CID 173239402
acetic acid;(Z)-heptadec-2-enoic acid;hexadecanoic acid;propane-1,2,3-triol
CID 170849508
(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

Frequently Asked Questions

What is the IUPAC name of acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol?
The IUPAC name of acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol (CID 158015125) is acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol.
What is the SMILES notation for acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol?
The canonical SMILES for acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol is CC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.OCC(O)CO.
What is the InChIKey of acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol?
The InChIKey is LFMXLYBQQXABIJ-BQGNPDQISA-N. The full InChI is InChI=1S/3C18H34O2.C3H8O3.C2H4O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5;1-2(3)4/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);3-6H,1-2H2;1H3,(H,3,4)/b3*10-9-;;.
What are the key properties of acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol?
acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol has a molecular weight of 999.55 g/mol, XLogP of 16.75, 47 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol is sourced from PubChem (CID 158015125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).