3-[(4-ethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol

C20H35BO4 — CID 90671200

IUPAC3-[(4-ethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol
SMILESCCc1ccc(B(OC(C)(C)C(C)(C)O)OC(C)(C)C(C)(C)O)cc1
InChIInChI=1S/C20H35BO4/c1-10-15-11-13-16(14-12-15)21(24-19(6,7)17(2,3)22)25-20(8,9)18(4,5)23/h11-14,22-23H,10H2,1-9H3
InChIKeyMWPLGDKTIGIGRS-UHFFFAOYSA-N
MW350.31 g/mol
LogP3.08
Rot. Bonds8

About 3-[(4-ethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol

3-[(4-ethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol (PubChem CID 90671200) has the molecular formula C20H35BO4 and a molecular weight of 350.31 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name3-[(4-ethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol
PubChem CID90671200
Molecular FormulaC20H35BO4
Molecular Weight350.31 g/mol
Exact Mass350.26
IUPAC Name3-[(4-ethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol
SMILESCCc1ccc(B(OC(C)(C)C(C)(C)O)OC(C)(C)C(C)(C)O)cc1
InChIInChI=1S/C20H35BO4/c1-10-15-11-13-16(14-12-15)21(24-19(6,7)17(2,3)22)25-20(8,9)18(4,5)23/h11-14,22-23H,10H2,1-9H3
InChIKeyMWPLGDKTIGIGRS-UHFFFAOYSA-N
XLogP3.08
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 53.08
H-Bond Donors ≤ 52
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 3-[(4-ethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol?
The IUPAC name of 3-[(4-ethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol (CID 90671200) is 3-[(4-ethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 3-[(4-ethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol?
The canonical SMILES for 3-[(4-ethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol is CCc1ccc(B(OC(C)(C)C(C)(C)O)OC(C)(C)C(C)(C)O)cc1.
What is the InChIKey of 3-[(4-ethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol?
The InChIKey is MWPLGDKTIGIGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35BO4/c1-10-15-11-13-16(14-12-15)21(24-19(6,7)17(2,3)22)25-20(8,9)18(4,5)23/h11-14,22-23H,10H2,1-9H3.
What are the key properties of 3-[(4-ethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol?
3-[(4-ethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol has a molecular weight of 350.31 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 90671200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).