ethane;methane;1-(2-methoxyethoxy)-3-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol;2-methoxy-2-methylpropane

C26H57BN2O6 — CID 171656515

IUPACethane;methane;1-(2-methoxyethoxy)-3-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol;2-methoxy-2-methylpropane
SMILESC.CC.CC.COC(C)(C)C.COCCOCC(O)Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C16H29BN2O5.C5H12O.2C2H6.CH4/c1-12-14(17-23-15(2,3)16(4,5)24-17)9-18-19(12)10-13(20)11-22-8-7-21-6;1-5(2,3)6-4;2*1-2;/h9,13,20H,7-8,10-11H2,1-6H3;1-4H3;2*1-2H3;1H4
InChIKeyJTFCYGMMNPBTHU-UHFFFAOYSA-N
MW504.56 g/mol
LogP4.63
Rot. Bonds8

About ethane;methane;1-(2-methoxyethoxy)-3-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol;2-methoxy-2-methylpropane

ethane;methane;1-(2-methoxyethoxy)-3-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol;2-methoxy-2-methylpropane (PubChem CID 171656515) has the molecular formula C26H57BN2O6 and a molecular weight of 504.56 g/mol. Its IUPAC name is ethane;methane;1-(2-methoxyethoxy)-3-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol;2-methoxy-2-methylpropane.

Molecular Properties

Compound Nameethane;methane;1-(2-methoxyethoxy)-3-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol;2-methoxy-2-methylpropane
PubChem CID171656515
Molecular FormulaC26H57BN2O6
Molecular Weight504.56 g/mol
Exact Mass504.43
IUPAC Nameethane;methane;1-(2-methoxyethoxy)-3-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol;2-methoxy-2-methylpropane
SMILESC.CC.CC.COC(C)(C)C.COCCOCC(O)Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C16H29BN2O5.C5H12O.2C2H6.CH4/c1-12-14(17-23-15(2,3)16(4,5)24-17)9-18-19(12)10-13(20)11-22-8-7-21-6;1-5(2,3)6-4;2*1-2;/h9,13,20H,7-8,10-11H2,1-6H3;1-4H3;2*1-2H3;1H4
InChIKeyJTFCYGMMNPBTHU-UHFFFAOYSA-N
XLogP4.63
TPSA84.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane;methane;1-(2-methoxyethoxy)-3-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol;2-methoxy-2-methylpropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;1-(2-methoxyethoxy)-3-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol;2-methoxy-2-methylpropane?
The IUPAC name of ethane;methane;1-(2-methoxyethoxy)-3-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol;2-methoxy-2-methylpropane (CID 171656515) is ethane;methane;1-(2-methoxyethoxy)-3-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol;2-methoxy-2-methylpropane.
What is the SMILES notation for ethane;methane;1-(2-methoxyethoxy)-3-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol;2-methoxy-2-methylpropane?
The canonical SMILES for ethane;methane;1-(2-methoxyethoxy)-3-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol;2-methoxy-2-methylpropane is C.CC.CC.COC(C)(C)C.COCCOCC(O)Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C.
What is the InChIKey of ethane;methane;1-(2-methoxyethoxy)-3-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol;2-methoxy-2-methylpropane?
The InChIKey is JTFCYGMMNPBTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BN2O5.C5H12O.2C2H6.CH4/c1-12-14(17-23-15(2,3)16(4,5)24-17)9-18-19(12)10-13(20)11-22-8-7-21-6;1-5(2,3)6-4;2*1-2;/h9,13,20H,7-8,10-11H2,1-6H3;1-4H3;2*1-2H3;1H4.
What are the key properties of ethane;methane;1-(2-methoxyethoxy)-3-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol;2-methoxy-2-methylpropane?
ethane;methane;1-(2-methoxyethoxy)-3-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol;2-methoxy-2-methylpropane has a molecular weight of 504.56 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;1-(2-methoxyethoxy)-3-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol;2-methoxy-2-methylpropane is sourced from PubChem (CID 171656515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).