tert-butyl 2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate

C18H33BO4 — CID 134940584

IUPACtert-butyl 2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1(B2OC(C)(C)C(C)(C)O2)CCCCC1
InChIInChI=1S/C18H33BO4/c1-15(2,3)21-14(20)13-18(11-9-8-10-12-18)19-22-16(4,5)17(6,7)23-19/h8-13H2,1-7H3
InChIKeyHLUGBDFYLHWIMS-UHFFFAOYSA-N
MW324.27 g/mol
LogP4.51
Rot. Bonds3

About tert-butyl 2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate

tert-butyl 2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate (PubChem CID 134940584) has the molecular formula C18H33BO4 and a molecular weight of 324.27 g/mol. Its IUPAC name is tert-butyl 2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate
PubChem CID134940584
Molecular FormulaC18H33BO4
Molecular Weight324.27 g/mol
Exact Mass324.25
IUPAC Nametert-butyl 2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1(B2OC(C)(C)C(C)(C)O2)CCCCC1
InChIInChI=1S/C18H33BO4/c1-15(2,3)21-14(20)13-18(11-9-8-10-12-18)19-22-16(4,5)17(6,7)23-19/h8-13H2,1-7H3
InChIKeyHLUGBDFYLHWIMS-UHFFFAOYSA-N
XLogP4.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(2-hydroxyoxolan-2-yl)acetate
CID 11298617
tert-butyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanoate
CID 11680774
chloromethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
CID 158639517
tert-butyl 3-[(2R)-2-methyloxolan-2-yl]-3-oxopropanoate
CID 125485787
methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolane-2-carboxylate
CID 134367700
tert-butyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161398
tert-butyl 2-[1-[cyano(hydroxy)methyl]cyclopentyl]acetate
CID 167708398
tert-butyl 2-(1-hydroxycyclobutyl)oxyacetate
CID 137480139
tert-butyl 2-[1-[methoxy(methyl)carbamoyl]cyclopropyl]acetate
CID 58431089
tert-butyl 3-methyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]butanoate
CID 140774783
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 (E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-4-enoate
CID 102026421

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate (CID 134940584) is tert-butyl 2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate is CC(C)(C)OC(=O)CC1(B2OC(C)(C)C(C)(C)O2)CCCCC1.
What is the InChIKey of tert-butyl 2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate?
The InChIKey is HLUGBDFYLHWIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33BO4/c1-15(2,3)21-14(20)13-18(11-9-8-10-12-18)19-22-16(4,5)17(6,7)23-19/h8-13H2,1-7H3.
What are the key properties of tert-butyl 2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate?
tert-butyl 2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate has a molecular weight of 324.27 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate is sourced from PubChem (CID 134940584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).