2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione

C18H23BO4 — CID 135078656

IUPAC2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione
SMILESCC1(C)OB(c2ccc(CC3C(=O)CCC3=O)cc2)OC1(C)C
InChIInChI=1S/C18H23BO4/c1-17(2)18(3,4)23-19(22-17)13-7-5-12(6-8-13)11-14-15(20)9-10-16(14)21/h5-8,14H,9-11H2,1-4H3
InChIKeyBPROIOBTCAGFNM-UHFFFAOYSA-N
MW314.19 g/mol
LogP2.08
Rot. Bonds3

About 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione

2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione (PubChem CID 135078656) has the molecular formula C18H23BO4 and a molecular weight of 314.19 g/mol. Its IUPAC name is 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione
PubChem CID135078656
Molecular FormulaC18H23BO4
Molecular Weight314.19 g/mol
Exact Mass314.17
IUPAC Name2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione
SMILESCC1(C)OB(c2ccc(CC3C(=O)CCC3=O)cc2)OC1(C)C
InChIInChI=1S/C18H23BO4/c1-17(2)18(3,4)23-19(22-17)13-7-5-12(6-8-13)11-14-15(20)9-10-16(14)21/h5-8,14H,9-11H2,1-4H3
InChIKeyBPROIOBTCAGFNM-UHFFFAOYSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione 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-[4-(2-chloroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176899707
CID 178071001
CID 178071001
2-[4-(chloromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739086
N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentanamine
CID 56737728
3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]azetidine
CID 177227279
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
N-(oxan-4-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 69351117
cyclopropylmethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 66961511
(2R)-2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 99773652
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68594445
1-(oxan-4-ylmethyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidin-2-one
CID 164578962
2-[4-[[(3R,5R)-1,10-dioxaspiro[4.5]decan-3-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102499537

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione?
The IUPAC name of 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione (CID 135078656) is 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione.
What is the SMILES notation for 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione?
The canonical SMILES for 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione is CC1(C)OB(c2ccc(CC3C(=O)CCC3=O)cc2)OC1(C)C.
What is the InChIKey of 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione?
The InChIKey is BPROIOBTCAGFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BO4/c1-17(2)18(3,4)23-19(22-17)13-7-5-12(6-8-13)11-14-15(20)9-10-16(14)21/h5-8,14H,9-11H2,1-4H3.
What are the key properties of 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione?
2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione has a molecular weight of 314.19 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione is sourced from PubChem (CID 135078656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).