4,4,5-trimethyl-2-propan-2-yloxy-1,3,2-dioxaborolane

C8H17BO3 — CID 58323993

IUPAC4,4,5-trimethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
SMILESCC(C)OB1OC(C)C(C)(C)O1
InChIInChI=1S/C8H17BO3/c1-6(2)10-9-11-7(3)8(4,5)12-9/h6-7H,1-5H3
InChIKeyWYPPWKLWRJNGQD-UHFFFAOYSA-N
MW172.03 g/mol
LogP1.61
Rot. Bonds2

About 4,4,5-trimethyl-2-propan-2-yloxy-1,3,2-dioxaborolane

4,4,5-trimethyl-2-propan-2-yloxy-1,3,2-dioxaborolane (PubChem CID 58323993) has the molecular formula C8H17BO3 and a molecular weight of 172.03 g/mol. Its IUPAC name is 4,4,5-trimethyl-2-propan-2-yloxy-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5-trimethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
PubChem CID58323993
Molecular FormulaC8H17BO3
Molecular Weight172.03 g/mol
Exact Mass172.13
IUPAC Name4,4,5-trimethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
SMILESCC(C)OB1OC(C)C(C)(C)O1
InChIInChI=1S/C8H17BO3/c1-6(2)10-9-11-7(3)8(4,5)12-9/h6-7H,1-5H3
InChIKeyWYPPWKLWRJNGQD-UHFFFAOYSA-N
XLogP1.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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 4,4,5-trimethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5-trimethyl-2-propan-2-yloxy-1,3,2-dioxaborolane (CID 58323993) is 4,4,5-trimethyl-2-propan-2-yloxy-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5-trimethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5-trimethyl-2-propan-2-yloxy-1,3,2-dioxaborolane is CC(C)OB1OC(C)C(C)(C)O1.
What is the InChIKey of 4,4,5-trimethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?
The InChIKey is WYPPWKLWRJNGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BO3/c1-6(2)10-9-11-7(3)8(4,5)12-9/h6-7H,1-5H3.
What are the key properties of 4,4,5-trimethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?
4,4,5-trimethyl-2-propan-2-yloxy-1,3,2-dioxaborolane has a molecular weight of 172.03 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethyl-2-propan-2-yloxy-1,3,2-dioxaborolane is sourced from PubChem (CID 58323993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).