cyclobuten-1-yloxyboronic acid;2,3-dimethylbutane-2,3-diol

C10H21BO5 — CID 175069216

IUPACcyclobuten-1-yloxyboronic acid;2,3-dimethylbutane-2,3-diol
SMILESCC(C)(O)C(C)(C)O.OB(O)OC1=CCC1
InChIInChI=1S/C6H14O2.C4H7BO3/c1-5(2,7)6(3,4)8;6-5(7)8-4-2-1-3-4/h7-8H,1-4H3;2,6-7H,1,3H2
InChIKeyMNMRHHRDWDNMNM-UHFFFAOYSA-N
MW232.08 g/mol
LogP0.18
Rot. Bonds3

About cyclobuten-1-yloxyboronic acid;2,3-dimethylbutane-2,3-diol

cyclobuten-1-yloxyboronic acid;2,3-dimethylbutane-2,3-diol (PubChem CID 175069216) has the molecular formula C10H21BO5 and a molecular weight of 232.08 g/mol. Its IUPAC name is cyclobuten-1-yloxyboronic acid;2,3-dimethylbutane-2,3-diol.

Molecular Properties

Compound Namecyclobuten-1-yloxyboronic acid;2,3-dimethylbutane-2,3-diol
PubChem CID175069216
Molecular FormulaC10H21BO5
Molecular Weight232.08 g/mol
Exact Mass232.15
IUPAC Namecyclobuten-1-yloxyboronic acid;2,3-dimethylbutane-2,3-diol
SMILESCC(C)(O)C(C)(C)O.OB(O)OC1=CCC1
InChIInChI=1S/C6H14O2.C4H7BO3/c1-5(2,7)6(3,4)8;6-5(7)8-4-2-1-3-4/h7-8H,1-4H3;2,6-7H,1,3H2
InChIKeyMNMRHHRDWDNMNM-UHFFFAOYSA-N
XLogP0.18
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 cyclobuten-1-yloxyboronic acid;2,3-dimethylbutane-2,3-diol?
The IUPAC name of cyclobuten-1-yloxyboronic acid;2,3-dimethylbutane-2,3-diol (CID 175069216) is cyclobuten-1-yloxyboronic acid;2,3-dimethylbutane-2,3-diol.
What is the SMILES notation for cyclobuten-1-yloxyboronic acid;2,3-dimethylbutane-2,3-diol?
The canonical SMILES for cyclobuten-1-yloxyboronic acid;2,3-dimethylbutane-2,3-diol is CC(C)(O)C(C)(C)O.OB(O)OC1=CCC1.
What is the InChIKey of cyclobuten-1-yloxyboronic acid;2,3-dimethylbutane-2,3-diol?
The InChIKey is MNMRHHRDWDNMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C4H7BO3/c1-5(2,7)6(3,4)8;6-5(7)8-4-2-1-3-4/h7-8H,1-4H3;2,6-7H,1,3H2.
What are the key properties of cyclobuten-1-yloxyboronic acid;2,3-dimethylbutane-2,3-diol?
cyclobuten-1-yloxyboronic acid;2,3-dimethylbutane-2,3-diol has a molecular weight of 232.08 g/mol, XLogP of 0.18, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobuten-1-yloxyboronic acid;2,3-dimethylbutane-2,3-diol is sourced from PubChem (CID 175069216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).