2-[4-(ethoxymethyl)-4-ethylcyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H33BO3 — CID 155672220

IUPAC2-[4-(ethoxymethyl)-4-ethylcyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOCC1(CC)CCC(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C17H33BO3/c1-7-17(13-19-8-2)11-9-14(10-12-17)18-20-15(3,4)16(5,6)21-18/h14H,7-13H2,1-6H3
InChIKeyVMCHLDFLGRPJHX-UHFFFAOYSA-N
MW296.26 g/mol
LogP4.46
Rot. Bonds5

About 2-[4-(ethoxymethyl)-4-ethylcyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-(ethoxymethyl)-4-ethylcyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 155672220) has the molecular formula C17H33BO3 and a molecular weight of 296.26 g/mol. Its IUPAC name is 2-[4-(ethoxymethyl)-4-ethylcyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(ethoxymethyl)-4-ethylcyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID155672220
Molecular FormulaC17H33BO3
Molecular Weight296.26 g/mol
Exact Mass296.25
IUPAC Name2-[4-(ethoxymethyl)-4-ethylcyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOCC1(CC)CCC(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C17H33BO3/c1-7-17(13-19-8-2)11-9-14(10-12-17)18-20-15(3,4)16(5,6)21-18/h14H,7-13H2,1-6H3
InChIKeyVMCHLDFLGRPJHX-UHFFFAOYSA-N
XLogP4.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(ethoxymethyl)-4-ethylcyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(ethoxymethyl)-4-ethylcyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 155672220) is 2-[4-(ethoxymethyl)-4-ethylcyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(ethoxymethyl)-4-ethylcyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(ethoxymethyl)-4-ethylcyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCOCC1(CC)CCC(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 2-[4-(ethoxymethyl)-4-ethylcyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is VMCHLDFLGRPJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33BO3/c1-7-17(13-19-8-2)11-9-14(10-12-17)18-20-15(3,4)16(5,6)21-18/h14H,7-13H2,1-6H3.
What are the key properties of 2-[4-(ethoxymethyl)-4-ethylcyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(ethoxymethyl)-4-ethylcyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 296.26 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(ethoxymethyl)-4-ethylcyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 155672220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).