5,5-dimethyl-2-propyl-1,3,2-dioxaborinane

C8H17BO2 — CID 13053051

IUPAC5,5-dimethyl-2-propyl-1,3,2-dioxaborinane
SMILESCCCB1OCC(C)(C)CO1
InChIInChI=1S/C8H17BO2/c1-4-5-9-10-6-8(2,3)7-11-9/h4-7H2,1-3H3
InChIKeyLIJYEWSBBLJOFM-UHFFFAOYSA-N
MW156.03 g/mol
LogP1.96
Rot. Bonds2

About 5,5-dimethyl-2-propyl-1,3,2-dioxaborinane

5,5-dimethyl-2-propyl-1,3,2-dioxaborinane (PubChem CID 13053051) has the molecular formula C8H17BO2 and a molecular weight of 156.03 g/mol. Its IUPAC name is 5,5-dimethyl-2-propyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name5,5-dimethyl-2-propyl-1,3,2-dioxaborinane
PubChem CID13053051
Molecular FormulaC8H17BO2
Molecular Weight156.03 g/mol
Exact Mass156.13
IUPAC Name5,5-dimethyl-2-propyl-1,3,2-dioxaborinane
SMILESCCCB1OCC(C)(C)CO1
InChIInChI=1S/C8H17BO2/c1-4-5-9-10-6-8(2,3)7-11-9/h4-7H2,1-3H3
InChIKeyLIJYEWSBBLJOFM-UHFFFAOYSA-N
XLogP1.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.03
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5,5-dimethyl-2-propyl-1,3,2-dioxaborinane?
The IUPAC name of 5,5-dimethyl-2-propyl-1,3,2-dioxaborinane (CID 13053051) is 5,5-dimethyl-2-propyl-1,3,2-dioxaborinane.
What is the SMILES notation for 5,5-dimethyl-2-propyl-1,3,2-dioxaborinane?
The canonical SMILES for 5,5-dimethyl-2-propyl-1,3,2-dioxaborinane is CCCB1OCC(C)(C)CO1.
What is the InChIKey of 5,5-dimethyl-2-propyl-1,3,2-dioxaborinane?
The InChIKey is LIJYEWSBBLJOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BO2/c1-4-5-9-10-6-8(2,3)7-11-9/h4-7H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-propyl-1,3,2-dioxaborinane?
5,5-dimethyl-2-propyl-1,3,2-dioxaborinane has a molecular weight of 156.03 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-propyl-1,3,2-dioxaborinane is sourced from PubChem (CID 13053051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).