2,4,6-trimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

C16H23BO4 — CID 125457641

IUPAC2,4,6-trimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCc1cc(C)c(C(=O)O)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H23BO4/c1-9-8-10(2)13(11(3)12(9)14(18)19)17-20-15(4,5)16(6,7)21-17/h8H,1-7H3,(H,18,19)
InChIKeyRYZAMTMHGALTSS-UHFFFAOYSA-N
MW290.17 g/mol
LogP2.61
Rot. Bonds2

About 2,4,6-trimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

2,4,6-trimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (PubChem CID 125457641) has the molecular formula C16H23BO4 and a molecular weight of 290.17 g/mol. Its IUPAC name is 2,4,6-trimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

Molecular Properties

Compound Name2,4,6-trimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
PubChem CID125457641
Molecular FormulaC16H23BO4
Molecular Weight290.17 g/mol
Exact Mass290.17
IUPAC Name2,4,6-trimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCc1cc(C)c(C(=O)O)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H23BO4/c1-9-8-10(2)13(11(3)12(9)14(18)19)17-20-15(4,5)16(6,7)21-17/h8H,1-7H3,(H,18,19)
InChIKeyRYZAMTMHGALTSS-UHFFFAOYSA-N
XLogP2.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.17
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N,2,4,6-pentamethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 132594829
2-(4-isocyano-2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140759127
3-hydroxy-2,4,6-trimethylbenzoic acid
CID 84657275
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-3-carboxylic acid
CID 46739031
2-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139189520
1-[2-methoxy-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 133055478
[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid
CID 151401454
[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 171905620
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734649
2-(2-fluoro-4,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 106880222
2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145
3-[4-(3-carboxy-2,4,6-trimethylphenyl)butyl]-2,4,6-trimethylbenzoic acid
CID 101483124

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The IUPAC name of 2,4,6-trimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (CID 125457641) is 2,4,6-trimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.
What is the SMILES notation for 2,4,6-trimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The canonical SMILES for 2,4,6-trimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is Cc1cc(C)c(C(=O)O)c(C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2,4,6-trimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The InChIKey is RYZAMTMHGALTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BO4/c1-9-8-10(2)13(11(3)12(9)14(18)19)17-20-15(4,5)16(6,7)21-17/h8H,1-7H3,(H,18,19).
What are the key properties of 2,4,6-trimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
2,4,6-trimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid has a molecular weight of 290.17 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is sourced from PubChem (CID 125457641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).