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

C12H23BO3 — CID 10585312

IUPAC4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one
SMILESCC(C)C(=O)CCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H23BO3/c1-9(2)10(14)7-8-13-15-11(3,4)12(5,6)16-13/h9H,7-8H2,1-6H3
InChIKeySSPNALCPZOEIKC-UHFFFAOYSA-N
MW226.12 g/mol
LogP2.69
Rot. Bonds4

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

4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one (PubChem CID 10585312) has the molecular formula C12H23BO3 and a molecular weight of 226.12 g/mol. Its IUPAC name is 4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one.

Molecular Properties

Compound Name4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one
PubChem CID10585312
Molecular FormulaC12H23BO3
Molecular Weight226.12 g/mol
Exact Mass226.17
IUPAC Name4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one
SMILESCC(C)C(=O)CCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H23BO3/c1-9(2)10(14)7-8-13-15-11(3,4)12(5,6)16-13/h9H,7-8H2,1-6H3
InChIKeySSPNALCPZOEIKC-UHFFFAOYSA-N
XLogP2.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-methoxy-4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-imine
CID 10777378
4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
CID 11471561
1-(1,3,6,2-dioxazaborocan-2-yl)-4-methylpentan-3-one
CID 10584685
N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide
CID 163343032
N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
CID 90319311
N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
CID 163353914
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylpropan-1-one
CID 132558418
tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]carbamate
CID 167727881
1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one
CID 132558417
bromozinc(1+);4,4,5,5-tetramethyl-2-propyl-1,3,2-dioxaborolane
CID 135084480
1-piperidin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one
CID 163343035
2-(5-bromopentyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 57431235

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one?
The IUPAC name of 4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one (CID 10585312) is 4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one.
What is the SMILES notation for 4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one?
The canonical SMILES for 4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one is CC(C)C(=O)CCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one?
The InChIKey is SSPNALCPZOEIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BO3/c1-9(2)10(14)7-8-13-15-11(3,4)12(5,6)16-13/h9H,7-8H2,1-6H3.
What are the key properties of 4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one?
4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one has a molecular weight of 226.12 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one is sourced from PubChem (CID 10585312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).