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

C17H25BO5 — CID 75486551

IUPAC2-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCCCCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)O
InChIInChI=1S/C17H25BO5/c1-6-7-10-21-14-11-12(8-9-13(14)15(19)20)18-22-16(2,3)17(4,5)23-18/h8-9,11H,6-7,10H2,1-5H3,(H,19,20)
InChIKeyUPYYCUXVGQSRNP-UHFFFAOYSA-N
MW320.19 g/mol
LogP2.86
Rot. Bonds6

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

2-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (PubChem CID 75486551) has the molecular formula C17H25BO5 and a molecular weight of 320.19 g/mol. Its IUPAC name is 2-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

Molecular Properties

Compound Name2-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
PubChem CID75486551
Molecular FormulaC17H25BO5
Molecular Weight320.19 g/mol
Exact Mass320.18
IUPAC Name2-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCCCCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)O
InChIInChI=1S/C17H25BO5/c1-6-7-10-21-14-11-12(8-9-13(14)15(19)20)18-22-16(2,3)17(4,5)23-18/h8-9,11H,6-7,10H2,1-5H3,(H,19,20)
InChIKeyUPYYCUXVGQSRNP-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-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58879562
2-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-2,4,6-trien-1-one
CID 170534232
3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 75486531
2-[6-butoxy-5-[2-butoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160905440
butyl N-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 150975173
2-butoxy-4-hydroxybenzoic acid
CID 70316659
2-pentoxyterephthalic acid
CID 86182031
benzyl 2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 23090759
2-octadecoxyterephthalic acid
CID 142668937
2-butoxy-4-ethylbenzoic acid
CID 174580616
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
4-decoxy-2-hexoxybenzoic acid
CID 141156533

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The IUPAC name of 2-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (CID 75486551) is 2-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.
What is the SMILES notation for 2-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The canonical SMILES for 2-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is CCCCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)O.
What is the InChIKey of 2-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The InChIKey is UPYYCUXVGQSRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO5/c1-6-7-10-21-14-11-12(8-9-13(14)15(19)20)18-22-16(2,3)17(4,5)23-18/h8-9,11H,6-7,10H2,1-5H3,(H,19,20).
What are the key properties of 2-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
2-butoxy-4-(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 2-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is sourced from PubChem (CID 75486551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).