tris(decanoic acid);propane-1,2,3-triol;prop-2-enoic acid

C36H72O11 — CID 175843516

IUPACtris(decanoic acid);propane-1,2,3-triol;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.OCC(O)CO
InChIInChI=1S/3C10H20O2.C3H8O3.C3H4O2/c3*1-2-3-4-5-6-7-8-9-10(11)12;4-1-3(6)2-5;1-2-3(4)5/h3*2-9H2,1H3,(H,11,12);3-6H,1-2H2;2H,1H2,(H,4,5)
InChIKeyVLPYCNSJIGNEFV-UHFFFAOYSA-N
MW680.96 g/mol
LogP8.22
Rot. Bonds27

About tris(decanoic acid);propane-1,2,3-triol;prop-2-enoic acid

tris(decanoic acid);propane-1,2,3-triol;prop-2-enoic acid (PubChem CID 175843516) has the molecular formula C36H72O11 and a molecular weight of 680.96 g/mol. Its IUPAC name is tris(decanoic acid);propane-1,2,3-triol;prop-2-enoic acid.

Molecular Properties

Compound Nametris(decanoic acid);propane-1,2,3-triol;prop-2-enoic acid
PubChem CID175843516
Molecular FormulaC36H72O11
Molecular Weight680.96 g/mol
Exact Mass680.51
IUPAC Nametris(decanoic acid);propane-1,2,3-triol;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.OCC(O)CO
InChIInChI=1S/3C10H20O2.C3H8O3.C3H4O2/c3*1-2-3-4-5-6-7-8-9-10(11)12;4-1-3(6)2-5;1-2-3(4)5/h3*2-9H2,1H3,(H,11,12);3-6H,1-2H2;2H,1H2,(H,4,5)
InChIKeyVLPYCNSJIGNEFV-UHFFFAOYSA-N
XLogP8.22
TPSA209.89 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.96
LogP ≤ 58.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethenol;octadecanoic acid;propane-1,2,3-triol
CID 174925755
ethene;hexadecanoic acid;propane-1,2,3-triol
CID 159875285
propane-1,2,3-triol;tetradecanoic acid
CID 19606662
decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)
CID 175774423
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
CID 161223190
nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 159219388
pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)
CID 161420599
dodecakis(octanoic acid);decakis(propane-1,2,3-triol)
CID 173131285
hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 160909633
tetrakis(decanoic acid);pentakis(propane-1,2,3-triol)
CID 159712204
tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol)
CID 162108815

Frequently Asked Questions

What is the IUPAC name of tris(decanoic acid);propane-1,2,3-triol;prop-2-enoic acid?
The IUPAC name of tris(decanoic acid);propane-1,2,3-triol;prop-2-enoic acid (CID 175843516) is tris(decanoic acid);propane-1,2,3-triol;prop-2-enoic acid.
What is the SMILES notation for tris(decanoic acid);propane-1,2,3-triol;prop-2-enoic acid?
The canonical SMILES for tris(decanoic acid);propane-1,2,3-triol;prop-2-enoic acid is C=CC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.OCC(O)CO.
What is the InChIKey of tris(decanoic acid);propane-1,2,3-triol;prop-2-enoic acid?
The InChIKey is VLPYCNSJIGNEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H20O2.C3H8O3.C3H4O2/c3*1-2-3-4-5-6-7-8-9-10(11)12;4-1-3(6)2-5;1-2-3(4)5/h3*2-9H2,1H3,(H,11,12);3-6H,1-2H2;2H,1H2,(H,4,5).
What are the key properties of tris(decanoic acid);propane-1,2,3-triol;prop-2-enoic acid?
tris(decanoic acid);propane-1,2,3-triol;prop-2-enoic acid has a molecular weight of 680.96 g/mol, XLogP of 8.22, 27 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(decanoic acid);propane-1,2,3-triol;prop-2-enoic acid is sourced from PubChem (CID 175843516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).