2,3-dimethylbutan-2-yloxy-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]borinic acid

C16H25BO4 — CID 143241345

IUPAC2,3-dimethylbutan-2-yloxy-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]borinic acid
SMILESCOC(=O)C(C)c1ccc(B(O)OC(C)(C)C(C)C)cc1
InChIInChI=1S/C16H25BO4/c1-11(2)16(4,5)21-17(19)14-9-7-13(8-10-14)12(3)15(18)20-6/h7-12,19H,1-6H3
InChIKeyBNCQNBCSEZPIPW-UHFFFAOYSA-N
MW292.18 g/mol
LogP2.10
Rot. Bonds6

About 2,3-dimethylbutan-2-yloxy-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]borinic acid

2,3-dimethylbutan-2-yloxy-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]borinic acid (PubChem CID 143241345) has the molecular formula C16H25BO4 and a molecular weight of 292.18 g/mol. Its IUPAC name is 2,3-dimethylbutan-2-yloxy-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]borinic acid.

Molecular Properties

Compound Name2,3-dimethylbutan-2-yloxy-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]borinic acid
PubChem CID143241345
Molecular FormulaC16H25BO4
Molecular Weight292.18 g/mol
Exact Mass292.18
IUPAC Name2,3-dimethylbutan-2-yloxy-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]borinic acid
SMILESCOC(=O)C(C)c1ccc(B(O)OC(C)(C)C(C)C)cc1
InChIInChI=1S/C16H25BO4/c1-11(2)16(4,5)21-17(19)14-9-7-13(8-10-14)12(3)15(18)20-6/h7-12,19H,1-6H3
InChIKeyBNCQNBCSEZPIPW-UHFFFAOYSA-N
XLogP2.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2,3-dimethylbutan-2-yloxy-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]borinic acid?
The IUPAC name of 2,3-dimethylbutan-2-yloxy-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]borinic acid (CID 143241345) is 2,3-dimethylbutan-2-yloxy-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]borinic acid.
What is the SMILES notation for 2,3-dimethylbutan-2-yloxy-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]borinic acid?
The canonical SMILES for 2,3-dimethylbutan-2-yloxy-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]borinic acid is COC(=O)C(C)c1ccc(B(O)OC(C)(C)C(C)C)cc1.
What is the InChIKey of 2,3-dimethylbutan-2-yloxy-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]borinic acid?
The InChIKey is BNCQNBCSEZPIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BO4/c1-11(2)16(4,5)21-17(19)14-9-7-13(8-10-14)12(3)15(18)20-6/h7-12,19H,1-6H3.
What are the key properties of 2,3-dimethylbutan-2-yloxy-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]borinic acid?
2,3-dimethylbutan-2-yloxy-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]borinic acid has a molecular weight of 292.18 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutan-2-yloxy-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]borinic acid is sourced from PubChem (CID 143241345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).