2-[(E)-6-iodohex-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H22BIO2 — CID 15260001

IUPAC2-[(E)-6-iodohex-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C=C/CCCCI)OC1(C)C
InChIInChI=1S/C12H22BIO2/c1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10-14/h7,9H,5-6,8,10H2,1-4H3/b9-7+
InChIKeyCGNCUZDRLPEHKT-VQHVLOKHSA-N
MW336.02 g/mol
LogP3.78
Rot. Bonds5

About 2-[(E)-6-iodohex-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(E)-6-iodohex-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 15260001) has the molecular formula C12H22BIO2 and a molecular weight of 336.02 g/mol. Its IUPAC name is 2-[(E)-6-iodohex-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(E)-6-iodohex-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID15260001
Molecular FormulaC12H22BIO2
Molecular Weight336.02 g/mol
Exact Mass336.08
IUPAC Name2-[(E)-6-iodohex-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C=C/CCCCI)OC1(C)C
InChIInChI=1S/C12H22BIO2/c1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10-14/h7,9H,5-6,8,10H2,1-4H3/b9-7+
InChIKeyCGNCUZDRLPEHKT-VQHVLOKHSA-N
XLogP3.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.02
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[(E)-6-iodohex-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(E)-6-iodohex-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 15260001) is 2-[(E)-6-iodohex-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(E)-6-iodohex-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(E)-6-iodohex-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(/C=C/CCCCI)OC1(C)C.
What is the InChIKey of 2-[(E)-6-iodohex-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is CGNCUZDRLPEHKT-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H22BIO2/c1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10-14/h7,9H,5-6,8,10H2,1-4H3/b9-7+.
What are the key properties of 2-[(E)-6-iodohex-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(E)-6-iodohex-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 336.02 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-6-iodohex-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 15260001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).