2-(1-iodobut-3-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C10H18BIO2 — CID 86016097

IUPAC2-(1-iodobut-3-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=CCC(I)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C10H18BIO2/c1-6-7-8(12)11-13-9(2,3)10(4,5)14-11/h6,8H,1,7H2,2-5H3
InChIKeyXMWFOAZKLWVMND-UHFFFAOYSA-N
MW307.97 g/mol
LogP3.00
Rot. Bonds3

About 2-(1-iodobut-3-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(1-iodobut-3-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 86016097) has the molecular formula C10H18BIO2 and a molecular weight of 307.97 g/mol. Its IUPAC name is 2-(1-iodobut-3-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(1-iodobut-3-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID86016097
Molecular FormulaC10H18BIO2
Molecular Weight307.97 g/mol
Exact Mass308.04
IUPAC Name2-(1-iodobut-3-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=CCC(I)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C10H18BIO2/c1-6-7-8(12)11-13-9(2,3)10(4,5)14-11/h6,8H,1,7H2,2-5H3
InChIKeyXMWFOAZKLWVMND-UHFFFAOYSA-N
XLogP3.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.97
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-iodobut-3-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(1-iodobut-3-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 86016097) is 2-(1-iodobut-3-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(1-iodobut-3-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(1-iodobut-3-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=CCC(I)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(1-iodobut-3-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is XMWFOAZKLWVMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BIO2/c1-6-7-8(12)11-13-9(2,3)10(4,5)14-11/h6,8H,1,7H2,2-5H3.
What are the key properties of 2-(1-iodobut-3-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(1-iodobut-3-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 307.97 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-iodobut-3-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 86016097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).