boric acid;bis(2,3-dimethylbutane-2,3-diol)

C12H31BO7 — CID 87113671

IUPACboric acid;bis(2,3-dimethylbutane-2,3-diol)
SMILESCC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.OB(O)O
InChIInChI=1S/2C6H14O2.BH3O3/c2*1-5(2,7)6(3,4)8;2-1(3)4/h2*7-8H,1-4H3;2-4H
InChIKeySGCLBIRCSTXTIU-UHFFFAOYSA-N
MW298.19 g/mol
LogP-1.00
Rot. Bonds2

About boric acid;bis(2,3-dimethylbutane-2,3-diol)

boric acid;bis(2,3-dimethylbutane-2,3-diol) (PubChem CID 87113671) has the molecular formula C12H31BO7 and a molecular weight of 298.19 g/mol. Its IUPAC name is boric acid;bis(2,3-dimethylbutane-2,3-diol).

Molecular Properties

Compound Nameboric acid;bis(2,3-dimethylbutane-2,3-diol)
PubChem CID87113671
Molecular FormulaC12H31BO7
Molecular Weight298.19 g/mol
Exact Mass298.22
IUPAC Nameboric acid;bis(2,3-dimethylbutane-2,3-diol)
SMILESCC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.OB(O)O
InChIInChI=1S/2C6H14O2.BH3O3/c2*1-5(2,7)6(3,4)8;2-1(3)4/h2*7-8H,1-4H3;2-4H
InChIKeySGCLBIRCSTXTIU-UHFFFAOYSA-N
XLogP-1.00
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.19
LogP ≤ 5-1.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of boric acid;bis(2,3-dimethylbutane-2,3-diol)?
The IUPAC name of boric acid;bis(2,3-dimethylbutane-2,3-diol) (CID 87113671) is boric acid;bis(2,3-dimethylbutane-2,3-diol).
What is the SMILES notation for boric acid;bis(2,3-dimethylbutane-2,3-diol)?
The canonical SMILES for boric acid;bis(2,3-dimethylbutane-2,3-diol) is CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.OB(O)O.
What is the InChIKey of boric acid;bis(2,3-dimethylbutane-2,3-diol)?
The InChIKey is SGCLBIRCSTXTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H14O2.BH3O3/c2*1-5(2,7)6(3,4)8;2-1(3)4/h2*7-8H,1-4H3;2-4H.
What are the key properties of boric acid;bis(2,3-dimethylbutane-2,3-diol)?
boric acid;bis(2,3-dimethylbutane-2,3-diol) has a molecular weight of 298.19 g/mol, XLogP of -1.00, 2 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;bis(2,3-dimethylbutane-2,3-diol) is sourced from PubChem (CID 87113671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).