dodecanoyloxyboronic acid;bis(propane-1,2,3-triol)

C18H41BO10 — CID 88657156

IUPACdodecanoyloxyboronic acid;bis(propane-1,2,3-triol)
SMILESCCCCCCCCCCCC(=O)OB(O)O.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C12H25BO4.2C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12(14)17-13(15)16;2*4-1-3(6)2-5/h15-16H,2-11H2,1H3;2*3-6H,1-2H2
InChIKeyJRNBLSVVRSVCFW-UHFFFAOYSA-N
MW428.33 g/mol
LogP-0.92
Rot. Bonds15

About dodecanoyloxyboronic acid;bis(propane-1,2,3-triol)

dodecanoyloxyboronic acid;bis(propane-1,2,3-triol) (PubChem CID 88657156) has the molecular formula C18H41BO10 and a molecular weight of 428.33 g/mol. Its IUPAC name is dodecanoyloxyboronic acid;bis(propane-1,2,3-triol).

Molecular Properties

Compound Namedodecanoyloxyboronic acid;bis(propane-1,2,3-triol)
PubChem CID88657156
Molecular FormulaC18H41BO10
Molecular Weight428.33 g/mol
Exact Mass428.28
IUPAC Namedodecanoyloxyboronic acid;bis(propane-1,2,3-triol)
SMILESCCCCCCCCCCCC(=O)OB(O)O.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C12H25BO4.2C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12(14)17-13(15)16;2*4-1-3(6)2-5/h15-16H,2-11H2,1H3;2*3-6H,1-2H2
InChIKeyJRNBLSVVRSVCFW-UHFFFAOYSA-N
XLogP-0.92
TPSA188.14 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.33
LogP ≤ 5-0.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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

decanoyloxyboronic acid
CID 174927421
copper;octadecanoyloxyboronic acid
CID 175224071
propane-1,2,3-triol;tridecyl tetradecanoate
CID 175204398
boric acid;octadecanoic acid;propane-1,2,3-triol
CID 87862355
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514

Frequently Asked Questions

What is the IUPAC name of dodecanoyloxyboronic acid;bis(propane-1,2,3-triol)?
The IUPAC name of dodecanoyloxyboronic acid;bis(propane-1,2,3-triol) (CID 88657156) is dodecanoyloxyboronic acid;bis(propane-1,2,3-triol).
What is the SMILES notation for dodecanoyloxyboronic acid;bis(propane-1,2,3-triol)?
The canonical SMILES for dodecanoyloxyboronic acid;bis(propane-1,2,3-triol) is CCCCCCCCCCCC(=O)OB(O)O.OCC(O)CO.OCC(O)CO.
What is the InChIKey of dodecanoyloxyboronic acid;bis(propane-1,2,3-triol)?
The InChIKey is JRNBLSVVRSVCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BO4.2C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12(14)17-13(15)16;2*4-1-3(6)2-5/h15-16H,2-11H2,1H3;2*3-6H,1-2H2.
What are the key properties of dodecanoyloxyboronic acid;bis(propane-1,2,3-triol)?
dodecanoyloxyboronic acid;bis(propane-1,2,3-triol) has a molecular weight of 428.33 g/mol, XLogP of -0.92, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoyloxyboronic acid;bis(propane-1,2,3-triol) is sourced from PubChem (CID 88657156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).