1-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one

C20H31BO4 — CID 161196453

IUPAC1-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one
SMILESCCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCC(=O)CC(C)C
InChIInChI=1S/C20H31BO4/c1-8-15-12-16(21-24-19(4,5)20(6,7)25-21)9-10-18(15)23-13-17(22)11-14(2)3/h9-10,12,14H,8,11,13H2,1-7H3
InChIKeyUUKFTEYHVJAREB-UHFFFAOYSA-N
MW346.28 g/mol
LogP3.54
Rot. Bonds7

About 1-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one

1-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one (PubChem CID 161196453) has the molecular formula C20H31BO4 and a molecular weight of 346.28 g/mol. Its IUPAC name is 1-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one.

Molecular Properties

Compound Name1-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one
PubChem CID161196453
Molecular FormulaC20H31BO4
Molecular Weight346.28 g/mol
Exact Mass346.23
IUPAC Name1-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one
SMILESCCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCC(=O)CC(C)C
InChIInChI=1S/C20H31BO4/c1-8-15-12-16(21-24-19(4,5)20(6,7)25-21)9-10-18(15)23-13-17(22)11-14(2)3/h9-10,12,14H,8,11,13H2,1-7H3
InChIKeyUUKFTEYHVJAREB-UHFFFAOYSA-N
XLogP3.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] propanoate
CID 174986607
1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one
CID 158027862
2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
CID 155887529
tert-butyl 2-[2-(naphthalen-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate
CID 11961363
2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 155887516
N-[(2S)-1-hydroxypropan-2-yl]-2-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 142623624
ethyl 2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 135393521
2-[4-(4-butan-2-ylphenyl)-3-ethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 70914221
methyl 2-[2-carbamoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate
CID 68673730
ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144795670
2-methoxy-N-(2-methylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166624944
[(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate
CID 150029218

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one?
The IUPAC name of 1-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one (CID 161196453) is 1-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one.
What is the SMILES notation for 1-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one?
The canonical SMILES for 1-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one is CCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCC(=O)CC(C)C.
What is the InChIKey of 1-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one?
The InChIKey is UUKFTEYHVJAREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BO4/c1-8-15-12-16(21-24-19(4,5)20(6,7)25-21)9-10-18(15)23-13-17(22)11-14(2)3/h9-10,12,14H,8,11,13H2,1-7H3.
What are the key properties of 1-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one?
1-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one has a molecular weight of 346.28 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one is sourced from PubChem (CID 161196453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).