benzyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanoate

C21H33BO4 — CID 164681739

IUPACbenzyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanoate
SMILESCCCCC[C@H](CC(=O)OCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H33BO4/c1-6-7-9-14-18(22-25-20(2,3)21(4,5)26-22)15-19(23)24-16-17-12-10-8-11-13-17/h8,10-13,18H,6-7,9,14-16H2,1-5H3/t18-/m1/s1
InChIKeyBQXKKOALENLTKH-GOSISDBHSA-N
MW360.30 g/mol
LogP5.16
Rot. Bonds9

About benzyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanoate

benzyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanoate (PubChem CID 164681739) has the molecular formula C21H33BO4 and a molecular weight of 360.30 g/mol. Its IUPAC name is benzyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanoate
PubChem CID164681739
Molecular FormulaC21H33BO4
Molecular Weight360.30 g/mol
Exact Mass360.25
IUPAC Namebenzyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanoate
SMILESCCCCC[C@H](CC(=O)OCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H33BO4/c1-6-7-9-14-18(22-25-20(2,3)21(4,5)26-22)15-19(23)24-16-17-12-10-8-11-13-17/h8,10-13,18H,6-7,9,14-16H2,1-5H3/t18-/m1/s1
InChIKeyBQXKKOALENLTKH-GOSISDBHSA-N
XLogP5.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.30
LogP ≤ 55.16
H-Bond Donors ≤ 50
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

benzyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 164681250
benzyl 4-hydroxy-3-methoxynonanoate
CID 129308075
benzyl 2-decyldodecanoate
CID 129279401
benzyl heptadecanoate
CID 522569
2-[(2R)-1-diphenylphosphoryldodecan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 122375570
benzyl 12-methoxyoctadecanoate
CID 174381311
benzyl 2-hydroxydecanoate
CID 139390218
benzyl 6-hydroxydecanoate
CID 154601453
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
benzyl 4-propan-2-yloctadecanoate
CID 174779566
benzyl 2-propyldecanoate
CID 175305414
benzyl 2-phenylheptanoate
CID 175026183

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanoate?
The IUPAC name of benzyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanoate (CID 164681739) is benzyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanoate.
What is the SMILES notation for benzyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanoate?
The canonical SMILES for benzyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanoate is CCCCC[C@H](CC(=O)OCc1ccccc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of benzyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanoate?
The InChIKey is BQXKKOALENLTKH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H33BO4/c1-6-7-9-14-18(22-25-20(2,3)21(4,5)26-22)15-19(23)24-16-17-12-10-8-11-13-17/h8,10-13,18H,6-7,9,14-16H2,1-5H3/t18-/m1/s1.
What are the key properties of benzyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanoate?
benzyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanoate has a molecular weight of 360.30 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanoate is sourced from PubChem (CID 164681739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).