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

C14H23BO6 — CID 175026663

IUPAC2,3-dimethylbutane-2,3-diol;(2-methoxycarbonylphenyl)boronic acid
SMILESCC(C)(O)C(C)(C)O.COC(=O)c1ccccc1B(O)O
InChIInChI=1S/C8H9BO4.C6H14O2/c1-13-8(10)6-4-2-3-5-7(6)9(11)12;1-5(2,7)6(3,4)8/h2-5,11-12H,1H3;7-8H,1-4H3
InChIKeyXPPUYMWABVHSLQ-UHFFFAOYSA-N
MW298.14 g/mol
LogP-0.32
Rot. Bonds3

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

2,3-dimethylbutane-2,3-diol;(2-methoxycarbonylphenyl)boronic acid (PubChem CID 175026663) has the molecular formula C14H23BO6 and a molecular weight of 298.14 g/mol. Its IUPAC name is 2,3-dimethylbutane-2,3-diol;(2-methoxycarbonylphenyl)boronic acid.

Molecular Properties

Compound Name2,3-dimethylbutane-2,3-diol;(2-methoxycarbonylphenyl)boronic acid
PubChem CID175026663
Molecular FormulaC14H23BO6
Molecular Weight298.14 g/mol
Exact Mass298.16
IUPAC Name2,3-dimethylbutane-2,3-diol;(2-methoxycarbonylphenyl)boronic acid
SMILESCC(C)(O)C(C)(C)O.COC(=O)c1ccccc1B(O)O
InChIInChI=1S/C8H9BO4.C6H14O2/c1-13-8(10)6-4-2-3-5-7(6)9(11)12;1-5(2,7)6(3,4)8/h2-5,11-12H,1H3;7-8H,1-4H3
InChIKeyXPPUYMWABVHSLQ-UHFFFAOYSA-N
XLogP-0.32
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-dimethoxyboranylbenzoate
CID 91505681
2-boronobenzoic acid
CID 2733985
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-bis(methoxycarbonyloxy)boranylbenzoate
CID 175582160
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 14007750
methyl 2-(tert-butylcarbamoyl)benzoate
CID 108785469
3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
CID 175198121
methyl 2-(2-methyl-3-oxobutan-2-yl)benzoate
CID 10751401
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
methyl 2-phosphanylbenzoate
CID 156736008

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutane-2,3-diol;(2-methoxycarbonylphenyl)boronic acid?
The IUPAC name of 2,3-dimethylbutane-2,3-diol;(2-methoxycarbonylphenyl)boronic acid (CID 175026663) is 2,3-dimethylbutane-2,3-diol;(2-methoxycarbonylphenyl)boronic acid.
What is the SMILES notation for 2,3-dimethylbutane-2,3-diol;(2-methoxycarbonylphenyl)boronic acid?
The canonical SMILES for 2,3-dimethylbutane-2,3-diol;(2-methoxycarbonylphenyl)boronic acid is CC(C)(O)C(C)(C)O.COC(=O)c1ccccc1B(O)O.
What is the InChIKey of 2,3-dimethylbutane-2,3-diol;(2-methoxycarbonylphenyl)boronic acid?
The InChIKey is XPPUYMWABVHSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BO4.C6H14O2/c1-13-8(10)6-4-2-3-5-7(6)9(11)12;1-5(2,7)6(3,4)8/h2-5,11-12H,1H3;7-8H,1-4H3.
What are the key properties of 2,3-dimethylbutane-2,3-diol;(2-methoxycarbonylphenyl)boronic acid?
2,3-dimethylbutane-2,3-diol;(2-methoxycarbonylphenyl)boronic acid has a molecular weight of 298.14 g/mol, XLogP of -0.32, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane-2,3-diol;(2-methoxycarbonylphenyl)boronic acid is sourced from PubChem (CID 175026663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).