5-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-3-one

C13H25BO3 — CID 102235554

IUPAC5-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-3-one
SMILESCC(C)CC(=O)CCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H25BO3/c1-10(2)9-11(15)7-8-14-16-12(3,4)13(5,6)17-14/h10H,7-9H2,1-6H3
InChIKeyNTZASVUFZPGRRP-UHFFFAOYSA-N
MW240.15 g/mol
LogP3.08
Rot. Bonds5

About 5-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-3-one

5-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-3-one (PubChem CID 102235554) has the molecular formula C13H25BO3 and a molecular weight of 240.15 g/mol. Its IUPAC name is 5-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-3-one.

Molecular Properties

Compound Name5-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-3-one
PubChem CID102235554
Molecular FormulaC13H25BO3
Molecular Weight240.15 g/mol
Exact Mass240.19
IUPAC Name5-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-3-one
SMILESCC(C)CC(=O)CCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H25BO3/c1-10(2)9-11(15)7-8-14-16-12(3,4)13(5,6)17-14/h10H,7-9H2,1-6H3
InChIKeyNTZASVUFZPGRRP-UHFFFAOYSA-N
XLogP3.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.15
LogP ≤ 53.08
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 5-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-3-one?
The IUPAC name of 5-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-3-one (CID 102235554) is 5-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-3-one.
What is the SMILES notation for 5-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-3-one?
The canonical SMILES for 5-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-3-one is CC(C)CC(=O)CCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-3-one?
The InChIKey is NTZASVUFZPGRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BO3/c1-10(2)9-11(15)7-8-14-16-12(3,4)13(5,6)17-14/h10H,7-9H2,1-6H3.
What are the key properties of 5-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-3-one?
5-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-3-one has a molecular weight of 240.15 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-3-one is sourced from PubChem (CID 102235554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).