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

C12H22BIO2 — CID 85345909

IUPAC2-(1-iodohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCC=C(I)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H22BIO2/c1-6-7-8-9-10(14)13-15-11(2,3)12(4,5)16-13/h9H,6-8H2,1-5H3
InChIKeyORBAXHKDECLXLZ-UHFFFAOYSA-N
MW336.02 g/mol
LogP4.13
Rot. Bonds4

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

2-(1-iodohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 85345909) has the molecular formula C12H22BIO2 and a molecular weight of 336.02 g/mol. Its IUPAC name is 2-(1-iodohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(1-iodohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID85345909
Molecular FormulaC12H22BIO2
Molecular Weight336.02 g/mol
Exact Mass336.08
IUPAC Name2-(1-iodohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCC=C(I)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H22BIO2/c1-6-7-8-9-10(14)13-15-11(2,3)12(4,5)16-13/h9H,6-8H2,1-5H3
InChIKeyORBAXHKDECLXLZ-UHFFFAOYSA-N
XLogP4.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.02
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1-iodohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(1-iodohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 85345909) is 2-(1-iodohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(1-iodohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(1-iodohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCC=C(I)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(1-iodohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ORBAXHKDECLXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BIO2/c1-6-7-8-9-10(14)13-15-11(2,3)12(4,5)16-13/h9H,6-8H2,1-5H3.
What are the key properties of 2-(1-iodohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(1-iodohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 336.02 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-iodohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 85345909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).