2-pentan-2-yloxy-1,3,2-dioxaborinane

C8H17BO3 — CID 582252

IUPAC2-pentan-2-yloxy-1,3,2-dioxaborinane
SMILESCCCC(C)OB1OCCCO1
InChIInChI=1S/C8H17BO3/c1-3-5-8(2)12-9-10-6-4-7-11-9/h8H,3-7H2,1-2H3
InChIKeyRNTYARKXYBZHIW-UHFFFAOYSA-N
MW172.03 g/mol
LogP1.61
Rot. Bonds4

About 2-pentan-2-yloxy-1,3,2-dioxaborinane

2-pentan-2-yloxy-1,3,2-dioxaborinane (PubChem CID 582252) has the molecular formula C8H17BO3 and a molecular weight of 172.03 g/mol. Its IUPAC name is 2-pentan-2-yloxy-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-pentan-2-yloxy-1,3,2-dioxaborinane
PubChem CID582252
Molecular FormulaC8H17BO3
Molecular Weight172.03 g/mol
Exact Mass172.13
IUPAC Name2-pentan-2-yloxy-1,3,2-dioxaborinane
SMILESCCCC(C)OB1OCCCO1
InChIInChI=1S/C8H17BO3/c1-3-5-8(2)12-9-10-6-4-7-11-9/h8H,3-7H2,1-2H3
InChIKeyRNTYARKXYBZHIW-UHFFFAOYSA-N
XLogP1.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.03
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-pentan-2-yloxy-1,3,2-dioxaborinane?
The IUPAC name of 2-pentan-2-yloxy-1,3,2-dioxaborinane (CID 582252) is 2-pentan-2-yloxy-1,3,2-dioxaborinane.
What is the SMILES notation for 2-pentan-2-yloxy-1,3,2-dioxaborinane?
The canonical SMILES for 2-pentan-2-yloxy-1,3,2-dioxaborinane is CCCC(C)OB1OCCCO1.
What is the InChIKey of 2-pentan-2-yloxy-1,3,2-dioxaborinane?
The InChIKey is RNTYARKXYBZHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BO3/c1-3-5-8(2)12-9-10-6-4-7-11-9/h8H,3-7H2,1-2H3.
What are the key properties of 2-pentan-2-yloxy-1,3,2-dioxaborinane?
2-pentan-2-yloxy-1,3,2-dioxaborinane has a molecular weight of 172.03 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-2-yloxy-1,3,2-dioxaborinane is sourced from PubChem (CID 582252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).