2,3-dimethylbutane-2,3-diol;(3-phenoxyphenyl)boronic acid

C18H25BO5 — CID 138393559

IUPAC2,3-dimethylbutane-2,3-diol;(3-phenoxyphenyl)boronic acid
SMILESCC(C)(O)C(C)(C)O.OB(O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C12H11BO3.C6H14O2/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11;1-5(2,7)6(3,4)8/h1-9,14-15H;7-8H,1-4H3
InChIKeyBQHQGIXSMOBNQS-UHFFFAOYSA-N
MW332.20 g/mol
LogP1.69
Rot. Bonds4

About 2,3-dimethylbutane-2,3-diol;(3-phenoxyphenyl)boronic acid

2,3-dimethylbutane-2,3-diol;(3-phenoxyphenyl)boronic acid (PubChem CID 138393559) has the molecular formula C18H25BO5 and a molecular weight of 332.20 g/mol. Its IUPAC name is 2,3-dimethylbutane-2,3-diol;(3-phenoxyphenyl)boronic acid.

Molecular Properties

Compound Name2,3-dimethylbutane-2,3-diol;(3-phenoxyphenyl)boronic acid
PubChem CID138393559
Molecular FormulaC18H25BO5
Molecular Weight332.20 g/mol
Exact Mass332.18
IUPAC Name2,3-dimethylbutane-2,3-diol;(3-phenoxyphenyl)boronic acid
SMILESCC(C)(O)C(C)(C)O.OB(O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C12H11BO3.C6H14O2/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11;1-5(2,7)6(3,4)8/h1-9,14-15H;7-8H,1-4H3
InChIKeyBQHQGIXSMOBNQS-UHFFFAOYSA-N
XLogP1.69
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3-dimethylbutane-2,3-diol;(3-phenoxyphenyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(4-methylphenoxy)phenyl]boronic acid
CID 163253669
[3-(3-chlorophenoxy)phenyl]boronic acid
CID 163253662
phenoxybenzene;propane-2,2-diol
CID 174556232
(3-methoxyphenyl)boronic acid
CID 2734370
boric acid;phenoxybenzene
CID 66799508
2,3-dimethylbutane-2,3-diol;(4-methoxyphenyl)boronic acid
CID 71116543
2,3-dimethylbutane-2,3-diol;pyridin-3-ylboronic acid
CID 162238895
(3-chloro-4-phenoxyphenyl)boronic acid
CID 131676875
ethane;phenylboronic acid
CID 54560949
ethane;[3-(3-phenylphenyl)phenyl]boronic acid
CID 143904580
[3-(3-methoxyphenyl)phenyl]boronic acid
CID 23005394
1,1,1-trifluoro-2-(4-phenoxyphenyl)propan-2-ol
CID 13463093

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutane-2,3-diol;(3-phenoxyphenyl)boronic acid?
The IUPAC name of 2,3-dimethylbutane-2,3-diol;(3-phenoxyphenyl)boronic acid (CID 138393559) is 2,3-dimethylbutane-2,3-diol;(3-phenoxyphenyl)boronic acid.
What is the SMILES notation for 2,3-dimethylbutane-2,3-diol;(3-phenoxyphenyl)boronic acid?
The canonical SMILES for 2,3-dimethylbutane-2,3-diol;(3-phenoxyphenyl)boronic acid is CC(C)(O)C(C)(C)O.OB(O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2,3-dimethylbutane-2,3-diol;(3-phenoxyphenyl)boronic acid?
The InChIKey is BQHQGIXSMOBNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BO3.C6H14O2/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11;1-5(2,7)6(3,4)8/h1-9,14-15H;7-8H,1-4H3.
What are the key properties of 2,3-dimethylbutane-2,3-diol;(3-phenoxyphenyl)boronic acid?
2,3-dimethylbutane-2,3-diol;(3-phenoxyphenyl)boronic acid has a molecular weight of 332.20 g/mol, XLogP of 1.69, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane-2,3-diol;(3-phenoxyphenyl)boronic acid is sourced from PubChem (CID 138393559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).