2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H25BO3 — CID 58940078

IUPAC2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCCCC(C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H25BO3/c1-10(8-7-9-14-6)13-15-11(2,3)12(4,5)16-13/h10H,7-9H2,1-6H3
InChIKeyGDWBTSGCYDQDHI-UHFFFAOYSA-N
MW228.14 g/mol
LogP2.90
Rot. Bonds5

About 2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 58940078) has the molecular formula C12H25BO3 and a molecular weight of 228.14 g/mol. Its IUPAC name is 2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID58940078
Molecular FormulaC12H25BO3
Molecular Weight228.14 g/mol
Exact Mass228.19
IUPAC Name2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCCCC(C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H25BO3/c1-10(8-7-9-14-6)13-15-11(2,3)12(4,5)16-13/h10H,7-9H2,1-6H3
InChIKeyGDWBTSGCYDQDHI-UHFFFAOYSA-N
XLogP2.90
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 58940078) is 2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COCCCC(C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is GDWBTSGCYDQDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BO3/c1-10(8-7-9-14-6)13-15-11(2,3)12(4,5)16-13/h10H,7-9H2,1-6H3.
What are the key properties of 2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 228.14 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 58940078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).