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

C17H25BO5 — CID 75486531

IUPAC3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCCCCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)O)c1
InChIInChI=1S/C17H25BO5/c1-6-7-8-21-14-10-12(15(19)20)9-13(11-14)18-22-16(2,3)17(4,5)23-18/h9-11H,6-8H2,1-5H3,(H,19,20)
InChIKeyWJMFJXUCUXBUMF-UHFFFAOYSA-N
MW320.19 g/mol
LogP2.86
Rot. Bonds6

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

3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (PubChem CID 75486531) has the molecular formula C17H25BO5 and a molecular weight of 320.19 g/mol. Its IUPAC name is 3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

Molecular Properties

Compound Name3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
PubChem CID75486531
Molecular FormulaC17H25BO5
Molecular Weight320.19 g/mol
Exact Mass320.18
IUPAC Name3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCCCCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)O)c1
InChIInChI=1S/C17H25BO5/c1-6-7-8-21-14-10-12(15(19)20)9-13(11-14)18-22-16(2,3)17(4,5)23-18/h9-11H,6-8H2,1-5H3,(H,19,20)
InChIKeyWJMFJXUCUXBUMF-UHFFFAOYSA-N
XLogP2.86
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 75486551
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
butyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 131739855
3-butoxy-5-(trifluoromethyl)benzoic acid
CID 118349151
3-pentoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 79662779
2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate
CID 142390817
3-butoxy-5-(4-methylhexoxy)benzoic acid
CID 145448613
5-butoxypyridine-3-carboxylic acid
CID 63851154
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 140882037
(Z)-but-2-ene;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 143635290
butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]benzoate
CID 153297483

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The IUPAC name of 3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (CID 75486531) is 3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.
What is the SMILES notation for 3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The canonical SMILES for 3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is CCCCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)O)c1.
What is the InChIKey of 3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The InChIKey is WJMFJXUCUXBUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO5/c1-6-7-8-21-14-10-12(15(19)20)9-13(11-14)18-22-16(2,3)17(4,5)23-18/h9-11H,6-8H2,1-5H3,(H,19,20).
What are the key properties of 3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid has a molecular weight of 320.19 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is sourced from PubChem (CID 75486531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).