1-tert-butyl-2-propan-2-ylborinane

C12H25B — CID 20728126

IUPAC1-tert-butyl-2-propan-2-ylborinane
SMILESCC(C)C1CCCCB1C(C)(C)C
InChIInChI=1S/C12H25B/c1-10(2)11-8-6-7-9-13(11)12(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyMTYJCZBWCIRGKF-UHFFFAOYSA-N
MW180.14 g/mol
LogP4.49
Rot. Bonds1

About 1-tert-butyl-2-propan-2-ylborinane

1-tert-butyl-2-propan-2-ylborinane (PubChem CID 20728126) has the molecular formula C12H25B and a molecular weight of 180.14 g/mol. Its IUPAC name is 1-tert-butyl-2-propan-2-ylborinane.

Molecular Properties

Compound Name1-tert-butyl-2-propan-2-ylborinane
PubChem CID20728126
Molecular FormulaC12H25B
Molecular Weight180.14 g/mol
Exact Mass180.20
IUPAC Name1-tert-butyl-2-propan-2-ylborinane
SMILESCC(C)C1CCCCB1C(C)(C)C
InChIInChI=1S/C12H25B/c1-10(2)11-8-6-7-9-13(11)12(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyMTYJCZBWCIRGKF-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-tert-butyl-2-propan-2-ylborinane?
The IUPAC name of 1-tert-butyl-2-propan-2-ylborinane (CID 20728126) is 1-tert-butyl-2-propan-2-ylborinane.
What is the SMILES notation for 1-tert-butyl-2-propan-2-ylborinane?
The canonical SMILES for 1-tert-butyl-2-propan-2-ylborinane is CC(C)C1CCCCB1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-propan-2-ylborinane?
The InChIKey is MTYJCZBWCIRGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25B/c1-10(2)11-8-6-7-9-13(11)12(3,4)5/h10-11H,6-9H2,1-5H3.
What are the key properties of 1-tert-butyl-2-propan-2-ylborinane?
1-tert-butyl-2-propan-2-ylborinane has a molecular weight of 180.14 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-propan-2-ylborinane is sourced from PubChem (CID 20728126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).