2-[4-(2-cyclopropylethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H30B2O4 — CID 144849638

IUPAC2-[4-(2-cyclopropylethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(CCC3CC3)O2)OC1(C)C
InChIInChI=1S/C16H30B2O4/c1-13(2)14(3,4)20-17(19-13)18-21-15(5,6)16(7,22-18)11-10-12-8-9-12/h12H,8-11H2,1-7H3
InChIKeyJEXVKNFMKLKJMM-UHFFFAOYSA-N
MW308.04 g/mol
LogP3.42
Rot. Bonds4

About 2-[4-(2-cyclopropylethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-(2-cyclopropylethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 144849638) has the molecular formula C16H30B2O4 and a molecular weight of 308.04 g/mol. Its IUPAC name is 2-[4-(2-cyclopropylethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(2-cyclopropylethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID144849638
Molecular FormulaC16H30B2O4
Molecular Weight308.04 g/mol
Exact Mass308.23
IUPAC Name2-[4-(2-cyclopropylethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(CCC3CC3)O2)OC1(C)C
InChIInChI=1S/C16H30B2O4/c1-13(2)14(3,4)20-17(19-13)18-21-15(5,6)16(7,22-18)11-10-12-8-9-12/h12H,8-11H2,1-7H3
InChIKeyJEXVKNFMKLKJMM-UHFFFAOYSA-N
XLogP3.42
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.04
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-cyclopropylethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(2-cyclopropylethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 144849638) is 2-[4-(2-cyclopropylethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(2-cyclopropylethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(2-cyclopropylethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(CCC3CC3)O2)OC1(C)C.
What is the InChIKey of 2-[4-(2-cyclopropylethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JEXVKNFMKLKJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30B2O4/c1-13(2)14(3,4)20-17(19-13)18-21-15(5,6)16(7,22-18)11-10-12-8-9-12/h12H,8-11H2,1-7H3.
What are the key properties of 2-[4-(2-cyclopropylethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(2-cyclopropylethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 308.04 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyclopropylethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 144849638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).