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

C75H158O27 — CID 160707384

IUPACtris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol)
SMILESCCCCCCCC/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.OCC(O)CO
InChIInChI=1S/3C18H34O2.7C3H8O3/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7*4-1-3(6)2-5/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);7*3-6H,1-2H2/b3*10-9-;;;;;;;
InChIKeyRRKCVQHHFIQJEO-MPGIFWQJSA-N
MW1492.06 g/mol
LogP6.65
Rot. Bonds59

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

tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol) (PubChem CID 160707384) has the molecular formula C75H158O27 and a molecular weight of 1492.06 g/mol. Its IUPAC name is tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol).

Molecular Properties

Compound Nametris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol)
PubChem CID160707384
Molecular FormulaC75H158O27
Molecular Weight1492.06 g/mol
Exact Mass1491.10
IUPAC Nametris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol)
SMILESCCCCCCCC/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.OCC(O)CO
InChIInChI=1S/3C18H34O2.7C3H8O3/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7*4-1-3(6)2-5/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);7*3-6H,1-2H2/b3*10-9-;;;;;;;
InChIKeyRRKCVQHHFIQJEO-MPGIFWQJSA-N
XLogP6.65
TPSA536.73 Ų
H-Bond Donors24
H-Bond Acceptors24
Rotatable Bonds59
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001492.06
LogP ≤ 56.65
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 159051686
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
acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol
CID 170849515
acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol
CID 158015125
acetic acid;octadec-9-enoic acid;propane-1,2,3-triol;tetradecanoic acid
CID 170849518
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 tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol)?
The IUPAC name of tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol) (CID 160707384) is tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol).
What is the SMILES notation for tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol)?
The canonical SMILES for tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol) is 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.OCC(O)CO.
What is the InChIKey of tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol)?
The InChIKey is RRKCVQHHFIQJEO-MPGIFWQJSA-N. The full InChI is InChI=1S/3C18H34O2.7C3H8O3/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7*4-1-3(6)2-5/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);7*3-6H,1-2H2/b3*10-9-;;;;;;;.
What are the key properties of tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol)?
tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol) has a molecular weight of 1492.06 g/mol, XLogP of 6.65, 59 rotatable bonds, 24 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol) is sourced from PubChem (CID 160707384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).