(3-hydroxy-2,2-dimethylpropoxy)-(1-phenylethenyl)borinic acid

C13H19BO3 — CID 56844447

IUPAC(3-hydroxy-2,2-dimethylpropoxy)-(1-phenylethenyl)borinic acid
SMILESC=C(B(O)OCC(C)(C)CO)c1ccccc1
InChIInChI=1S/C13H19BO3/c1-11(12-7-5-4-6-8-12)14(16)17-10-13(2,3)9-15/h4-8,15-16H,1,9-10H2,2-3H3
InChIKeyZVFCUDDXSXZVOI-UHFFFAOYSA-N
MW234.10 g/mol
LogP1.75
Rot. Bonds6

About (3-hydroxy-2,2-dimethylpropoxy)-(1-phenylethenyl)borinic acid

(3-hydroxy-2,2-dimethylpropoxy)-(1-phenylethenyl)borinic acid (PubChem CID 56844447) has the molecular formula C13H19BO3 and a molecular weight of 234.10 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethylpropoxy)-(1-phenylethenyl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethylpropoxy)-(1-phenylethenyl)borinic acid
PubChem CID56844447
Molecular FormulaC13H19BO3
Molecular Weight234.10 g/mol
Exact Mass234.14
IUPAC Name(3-hydroxy-2,2-dimethylpropoxy)-(1-phenylethenyl)borinic acid
SMILESC=C(B(O)OCC(C)(C)CO)c1ccccc1
InChIInChI=1S/C13H19BO3/c1-11(12-7-5-4-6-8-12)14(16)17-10-13(2,3)9-15/h4-8,15-16H,1,9-10H2,2-3H3
InChIKeyZVFCUDDXSXZVOI-UHFFFAOYSA-N
XLogP1.75
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.10
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-2,2-dimethylpropoxy)-(4-methylphenyl)borinic acid
CID 99738323
(4-chlorophenyl)-(3-hydroxy-2,2-dimethylpropoxy)borinic acid
CID 121223279
ethane-1,2-diol;prop-1-en-2-ylbenzene
CID 68647860
benzene;2,2-dimethylpropane-1,3-diol
CID 162098096
3-(2-ethoxyphenoxy)-2,2-dimethylpropan-1-ol
CID 79019083
benzoic acid;2,2-dimethylpropane-1,3-diol;2-oxo-2-phenylacetic acid
CID 90416773
2,2-dimethylpropane-1,3-diol;styrene
CID 159255061
S-(2-methyl-3-phenylbut-3-en-2-yl)thiohydroxylamine
CID 174893542
2,2-dimethyl-3-(3-phenylmethoxypropoxy)propan-1-ol
CID 165127154
prop-1-en-2-ylbenzene;silane
CID 174724970
ethane;tris(prop-1-en-2-ylbenzene)
CID 161299444
3-(2,2,2-trifluoroethoxy)prop-1-en-2-ylbenzene
CID 14469488

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2-dimethylpropoxy)-(1-phenylethenyl)borinic acid?
The IUPAC name of (3-hydroxy-2,2-dimethylpropoxy)-(1-phenylethenyl)borinic acid (CID 56844447) is (3-hydroxy-2,2-dimethylpropoxy)-(1-phenylethenyl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,2-dimethylpropoxy)-(1-phenylethenyl)borinic acid?
The canonical SMILES for (3-hydroxy-2,2-dimethylpropoxy)-(1-phenylethenyl)borinic acid is C=C(B(O)OCC(C)(C)CO)c1ccccc1.
What is the InChIKey of (3-hydroxy-2,2-dimethylpropoxy)-(1-phenylethenyl)borinic acid?
The InChIKey is ZVFCUDDXSXZVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO3/c1-11(12-7-5-4-6-8-12)14(16)17-10-13(2,3)9-15/h4-8,15-16H,1,9-10H2,2-3H3.
What are the key properties of (3-hydroxy-2,2-dimethylpropoxy)-(1-phenylethenyl)borinic acid?
(3-hydroxy-2,2-dimethylpropoxy)-(1-phenylethenyl)borinic acid has a molecular weight of 234.10 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethylpropoxy)-(1-phenylethenyl)borinic acid is sourced from PubChem (CID 56844447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).