5-butyl-4,4,5-trimethyl-2-phenyloxaborolane

C16H25BO — CID 123249938

IUPAC5-butyl-4,4,5-trimethyl-2-phenyloxaborolane
SMILESCCCCC1(C)OB(c2ccccc2)CC1(C)C
InChIInChI=1S/C16H25BO/c1-5-6-12-16(4)15(2,3)13-17(18-16)14-10-8-7-9-11-14/h7-11H,5-6,12-13H2,1-4H3
InChIKeyNCYCYMGXEILHLE-UHFFFAOYSA-N
MW244.19 g/mol
LogP3.89
Rot. Bonds4

About 5-butyl-4,4,5-trimethyl-2-phenyloxaborolane

5-butyl-4,4,5-trimethyl-2-phenyloxaborolane (PubChem CID 123249938) has the molecular formula C16H25BO and a molecular weight of 244.19 g/mol. Its IUPAC name is 5-butyl-4,4,5-trimethyl-2-phenyloxaborolane.

Molecular Properties

Compound Name5-butyl-4,4,5-trimethyl-2-phenyloxaborolane
PubChem CID123249938
Molecular FormulaC16H25BO
Molecular Weight244.19 g/mol
Exact Mass244.20
IUPAC Name5-butyl-4,4,5-trimethyl-2-phenyloxaborolane
SMILESCCCCC1(C)OB(c2ccccc2)CC1(C)C
InChIInChI=1S/C16H25BO/c1-5-6-12-16(4)15(2,3)13-17(18-16)14-10-8-7-9-11-14/h7-11H,5-6,12-13H2,1-4H3
InChIKeyNCYCYMGXEILHLE-UHFFFAOYSA-N
XLogP3.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-butyl-4,4,5-trimethyl-2-phenyloxaborolane?
The IUPAC name of 5-butyl-4,4,5-trimethyl-2-phenyloxaborolane (CID 123249938) is 5-butyl-4,4,5-trimethyl-2-phenyloxaborolane.
What is the SMILES notation for 5-butyl-4,4,5-trimethyl-2-phenyloxaborolane?
The canonical SMILES for 5-butyl-4,4,5-trimethyl-2-phenyloxaborolane is CCCCC1(C)OB(c2ccccc2)CC1(C)C.
What is the InChIKey of 5-butyl-4,4,5-trimethyl-2-phenyloxaborolane?
The InChIKey is NCYCYMGXEILHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BO/c1-5-6-12-16(4)15(2,3)13-17(18-16)14-10-8-7-9-11-14/h7-11H,5-6,12-13H2,1-4H3.
What are the key properties of 5-butyl-4,4,5-trimethyl-2-phenyloxaborolane?
5-butyl-4,4,5-trimethyl-2-phenyloxaborolane has a molecular weight of 244.19 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4,4,5-trimethyl-2-phenyloxaborolane is sourced from PubChem (CID 123249938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).