2-[(E)-1-iodo-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H22BIO2 — CID 87191067

IUPAC2-[(E)-1-iodo-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)/C=C(/I)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H22BIO2/c1-10(2,3)8-9(14)13-15-11(4,5)12(6,7)16-13/h8H,1-7H3/b9-8+
InChIKeyWIONVZCHVUFMLG-CMDGGOBGSA-N
MW336.02 g/mol
LogP3.98
Rot. Bonds1

About 2-[(E)-1-iodo-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(E)-1-iodo-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 87191067) has the molecular formula C12H22BIO2 and a molecular weight of 336.02 g/mol. Its IUPAC name is 2-[(E)-1-iodo-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(E)-1-iodo-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID87191067
Molecular FormulaC12H22BIO2
Molecular Weight336.02 g/mol
Exact Mass336.08
IUPAC Name2-[(E)-1-iodo-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)/C=C(/I)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H22BIO2/c1-10(2,3)8-9(14)13-15-11(4,5)12(6,7)16-13/h8H,1-7H3/b9-8+
InChIKeyWIONVZCHVUFMLG-CMDGGOBGSA-N
XLogP3.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.02
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-iodo-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(E)-1-iodo-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 87191067) is 2-[(E)-1-iodo-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(E)-1-iodo-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(E)-1-iodo-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C)/C=C(/I)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[(E)-1-iodo-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is WIONVZCHVUFMLG-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H22BIO2/c1-10(2,3)8-9(14)13-15-11(4,5)12(6,7)16-13/h8H,1-7H3/b9-8+.
What are the key properties of 2-[(E)-1-iodo-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(E)-1-iodo-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 336.02 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-iodo-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 87191067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).