4-butan-2-yl-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane

C17H29BO4 — CID 155746312

IUPAC4-butan-2-yl-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane
SMILESCCC(C)C1(C)OB(C2=CCC3(CC2)OCCO3)OC1(C)C
InChIInChI=1S/C17H29BO4/c1-6-13(2)16(5)15(3,4)21-18(22-16)14-7-9-17(10-8-14)19-11-12-20-17/h7,13H,6,8-12H2,1-5H3
InChIKeyNSVVHSYLYHKCPZ-UHFFFAOYSA-N
MW308.23 g/mol
LogP3.50
Rot. Bonds3

About 4-butan-2-yl-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane

4-butan-2-yl-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane (PubChem CID 155746312) has the molecular formula C17H29BO4 and a molecular weight of 308.23 g/mol. Its IUPAC name is 4-butan-2-yl-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-butan-2-yl-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane
PubChem CID155746312
Molecular FormulaC17H29BO4
Molecular Weight308.23 g/mol
Exact Mass308.22
IUPAC Name4-butan-2-yl-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane
SMILESCCC(C)C1(C)OB(C2=CCC3(CC2)OCCO3)OC1(C)C
InChIInChI=1S/C17H29BO4/c1-6-13(2)16(5)15(3,4)21-18(22-16)14-7-9-17(10-8-14)19-11-12-20-17/h7,13H,6,8-12H2,1-5H3
InChIKeyNSVVHSYLYHKCPZ-UHFFFAOYSA-N
XLogP3.50
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 53.50
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 4-butan-2-yl-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane?
The IUPAC name of 4-butan-2-yl-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane (CID 155746312) is 4-butan-2-yl-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 4-butan-2-yl-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane?
The canonical SMILES for 4-butan-2-yl-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane is CCC(C)C1(C)OB(C2=CCC3(CC2)OCCO3)OC1(C)C.
What is the InChIKey of 4-butan-2-yl-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane?
The InChIKey is NSVVHSYLYHKCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BO4/c1-6-13(2)16(5)15(3,4)21-18(22-16)14-7-9-17(10-8-14)19-11-12-20-17/h7,13H,6,8-12H2,1-5H3.
What are the key properties of 4-butan-2-yl-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane?
4-butan-2-yl-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane has a molecular weight of 308.23 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 155746312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).