tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]butanoate

C22H35BO6 — CID 149301534

IUPACtert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]butanoate
SMILESCC(C)(C)OC(=O)CCCOCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C22H35BO6/c1-20(2,3)27-19(24)9-8-14-25-15-16-26-18-12-10-17(11-13-18)23-28-21(4,5)22(6,7)29-23/h10-13H,8-9,14-16H2,1-7H3
InChIKeyXWVSRHGJGOAUTM-UHFFFAOYSA-N
MW406.33 g/mol
LogP3.50
Rot. Bonds9

About tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]butanoate

tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]butanoate (PubChem CID 149301534) has the molecular formula C22H35BO6 and a molecular weight of 406.33 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]butanoate
PubChem CID149301534
Molecular FormulaC22H35BO6
Molecular Weight406.33 g/mol
Exact Mass406.25
IUPAC Nametert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]butanoate
SMILESCC(C)(C)OC(=O)CCCOCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C22H35BO6/c1-20(2,3)27-19(24)9-8-14-25-15-16-26-18-12-10-17(11-13-18)23-28-21(4,5)22(6,7)29-23/h10-13H,8-9,14-16H2,1-7H3
InChIKeyXWVSRHGJGOAUTM-UHFFFAOYSA-N
XLogP3.50
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 140882037
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 67296391
tert-butyl 2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]acetate
CID 140881958
2-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione
CID 58479291
tert-butyl 4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 158191305
1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one
CID 58473716
tert-butyl 4-(4-cyclopropylphenoxy)butanoate
CID 163225140
2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate
CID 142390817
tert-butyl N-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]carbamate
CID 123965004
tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-yl]carbamate
CID 140666734
tert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 167192994
tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate
CID 123562666

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]butanoate?
The IUPAC name of tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]butanoate (CID 149301534) is tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]butanoate.
What is the SMILES notation for tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]butanoate?
The canonical SMILES for tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]butanoate is CC(C)(C)OC(=O)CCCOCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]butanoate?
The InChIKey is XWVSRHGJGOAUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BO6/c1-20(2,3)27-19(24)9-8-14-25-15-16-26-18-12-10-17(11-13-18)23-28-21(4,5)22(6,7)29-23/h10-13H,8-9,14-16H2,1-7H3.
What are the key properties of tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]butanoate?
tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]butanoate has a molecular weight of 406.33 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]butanoate is sourced from PubChem (CID 149301534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).