ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyloxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)-1,3,2-dioxaborolane

C27H58B3IO4 — CID 159340362

IUPACethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyloxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCB1CC(C)(C)C(C)(C)O1.CC.CC(C)(C)I.CC1(C)CB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C13H26B2O3.C8H17BO.C4H9I.C2H6/c1-10(2)9-14(16-11(10,3)4)15-17-12(5,6)13(7,8)18-15;1-7(2)6-9(5)10-8(7,3)4;1-4(2,3)5;1-2/h9H2,1-8H3;6H2,1-5H3;1-3H3;1-2H3
InChIKeyLGBGNHBTATVLQA-UHFFFAOYSA-N
MW606.10 g/mol
LogP8.67
Rot. Bonds1

About ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyloxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)-1,3,2-dioxaborolane

ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyloxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159340362) has the molecular formula C27H58B3IO4 and a molecular weight of 606.10 g/mol. Its IUPAC name is ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyloxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Nameethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyloxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID159340362
Molecular FormulaC27H58B3IO4
Molecular Weight606.10 g/mol
Exact Mass606.37
IUPAC Nameethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyloxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCB1CC(C)(C)C(C)(C)O1.CC.CC(C)(C)I.CC1(C)CB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C13H26B2O3.C8H17BO.C4H9I.C2H6/c1-10(2)9-14(16-11(10,3)4)15-17-12(5,6)13(7,8)18-15;1-7(2)6-9(5)10-8(7,3)4;1-4(2,3)5;1-2/h9H2,1-8H3;6H2,1-5H3;1-3H3;1-2H3
InChIKeyLGBGNHBTATVLQA-UHFFFAOYSA-N
XLogP8.67
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.10
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyloxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyloxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159340362) is ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyloxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyloxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyloxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)-1,3,2-dioxaborolane is CB1CC(C)(C)C(C)(C)O1.CC.CC(C)(C)I.CC1(C)CB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyloxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is LGBGNHBTATVLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26B2O3.C8H17BO.C4H9I.C2H6/c1-10(2)9-14(16-11(10,3)4)15-17-12(5,6)13(7,8)18-15;1-7(2)6-9(5)10-8(7,3)4;1-4(2,3)5;1-2/h9H2,1-8H3;6H2,1-5H3;1-3H3;1-2H3.
What are the key properties of ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyloxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)-1,3,2-dioxaborolane?
ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyloxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 606.10 g/mol, XLogP of 8.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyloxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159340362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).