boric acid;octadecanoic acid;propane-1,2,3-triol

C21H47BO8 — CID 87862355

IUPACboric acid;octadecanoic acid;propane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCCC(=O)O.OB(O)O.OCC(O)CO
InChIInChI=1S/C18H36O2.C3H8O3.BH3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5;2-1(3)4/h2-17H2,1H3,(H,19,20);3-6H,1-2H2;2-4H
InChIKeyGCBPPXIJTDFALD-UHFFFAOYSA-N
MW438.41 g/mol
LogP2.61
Rot. Bonds18

About boric acid;octadecanoic acid;propane-1,2,3-triol

boric acid;octadecanoic acid;propane-1,2,3-triol (PubChem CID 87862355) has the molecular formula C21H47BO8 and a molecular weight of 438.41 g/mol. Its IUPAC name is boric acid;octadecanoic acid;propane-1,2,3-triol.

Molecular Properties

Compound Nameboric acid;octadecanoic acid;propane-1,2,3-triol
PubChem CID87862355
Molecular FormulaC21H47BO8
Molecular Weight438.41 g/mol
Exact Mass438.34
IUPAC Nameboric acid;octadecanoic acid;propane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCCC(=O)O.OB(O)O.OCC(O)CO
InChIInChI=1S/C18H36O2.C3H8O3.BH3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5;2-1(3)4/h2-17H2,1H3,(H,19,20);3-6H,1-2H2;2-4H
InChIKeyGCBPPXIJTDFALD-UHFFFAOYSA-N
XLogP2.61
TPSA158.68 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 52.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
decanoic acid;octanoic acid;decakis(propane-1,2,3-triol)
CID 173290043
docosanoic acid;tris(propane-1,2,3-triol)
CID 163939719

Frequently Asked Questions

What is the IUPAC name of boric acid;octadecanoic acid;propane-1,2,3-triol?
The IUPAC name of boric acid;octadecanoic acid;propane-1,2,3-triol (CID 87862355) is boric acid;octadecanoic acid;propane-1,2,3-triol.
What is the SMILES notation for boric acid;octadecanoic acid;propane-1,2,3-triol?
The canonical SMILES for boric acid;octadecanoic acid;propane-1,2,3-triol is CCCCCCCCCCCCCCCCCC(=O)O.OB(O)O.OCC(O)CO.
What is the InChIKey of boric acid;octadecanoic acid;propane-1,2,3-triol?
The InChIKey is GCBPPXIJTDFALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C3H8O3.BH3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5;2-1(3)4/h2-17H2,1H3,(H,19,20);3-6H,1-2H2;2-4H.
What are the key properties of boric acid;octadecanoic acid;propane-1,2,3-triol?
boric acid;octadecanoic acid;propane-1,2,3-triol has a molecular weight of 438.41 g/mol, XLogP of 2.61, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;octadecanoic acid;propane-1,2,3-triol is sourced from PubChem (CID 87862355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).