tris(decanoic acid);propane-1,2-diol

C33H68O8 — CID 159441800

IUPACtris(decanoic acid);propane-1,2-diol
SMILESCC(O)CO.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O
InChIInChI=1S/3C10H20O2.C3H8O2/c3*1-2-3-4-5-6-7-8-9-10(11)12;1-3(5)2-4/h3*2-9H2,1H3,(H,11,12);3-5H,2H2,1H3
InChIKeyLSGMYNDFVGWWAE-UHFFFAOYSA-N
MW592.90 g/mol
LogP8.99
Rot. Bonds25

About tris(decanoic acid);propane-1,2-diol

tris(decanoic acid);propane-1,2-diol (PubChem CID 159441800) has the molecular formula C33H68O8 and a molecular weight of 592.90 g/mol. Its IUPAC name is tris(decanoic acid);propane-1,2-diol.

Molecular Properties

Compound Nametris(decanoic acid);propane-1,2-diol
PubChem CID159441800
Molecular FormulaC33H68O8
Molecular Weight592.90 g/mol
Exact Mass592.49
IUPAC Nametris(decanoic acid);propane-1,2-diol
SMILESCC(O)CO.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O
InChIInChI=1S/3C10H20O2.C3H8O2/c3*1-2-3-4-5-6-7-8-9-10(11)12;1-3(5)2-4/h3*2-9H2,1H3,(H,11,12);3-5H,2H2,1H3
InChIKeyLSGMYNDFVGWWAE-UHFFFAOYSA-N
XLogP8.99
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.90
LogP ≤ 58.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(pentadecanoic acid);propane-1,2-diol
CID 121387964
octacosanoic acid;propane-1,2-diol
CID 161425866
heptakis(octadec-9-enoic acid);propane-1,2-diol
CID 173318203
2-methylpropan-1-ol;octadecanoic acid
CID 88506925
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
nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 159219388
pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)
CID 161420599
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
CID 161223190
hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 160909633
tetrakis(decanoic acid);pentakis(propane-1,2,3-triol)
CID 159712204

Frequently Asked Questions

What is the IUPAC name of tris(decanoic acid);propane-1,2-diol?
The IUPAC name of tris(decanoic acid);propane-1,2-diol (CID 159441800) is tris(decanoic acid);propane-1,2-diol.
What is the SMILES notation for tris(decanoic acid);propane-1,2-diol?
The canonical SMILES for tris(decanoic acid);propane-1,2-diol is CC(O)CO.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.
What is the InChIKey of tris(decanoic acid);propane-1,2-diol?
The InChIKey is LSGMYNDFVGWWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H20O2.C3H8O2/c3*1-2-3-4-5-6-7-8-9-10(11)12;1-3(5)2-4/h3*2-9H2,1H3,(H,11,12);3-5H,2H2,1H3.
What are the key properties of tris(decanoic acid);propane-1,2-diol?
tris(decanoic acid);propane-1,2-diol has a molecular weight of 592.90 g/mol, XLogP of 8.99, 25 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tris(decanoic acid);propane-1,2-diol is sourced from PubChem (CID 159441800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).