3-methyl-3-[[4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-6-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxy-1,3,5,2,4,6-trioxatriborinan-2-yl]oxy]butan-1-ol

C26H55B3O9 — CID 174134115

IUPAC3-methyl-3-[[4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-6-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxy-1,3,5,2,4,6-trioxatriborinan-2-yl]oxy]butan-1-ol
SMILESCCCC(C)(C)OCCC(C)(C)OB1OB(OC(C)(C)CCO)OB(OC(C)(C)CCOC(C)(C)CC)O1
InChIInChI=1S/C26H55B3O9/c1-13-15-23(5,6)32-21-18-26(11,12)35-29-37-27(33-24(7,8)16-19-30)36-28(38-29)34-25(9,10)17-20-31-22(3,4)14-2/h30H,13-21H2,1-12H3
InChIKeyDNDYLROYISQGBZ-UHFFFAOYSA-N
MW544.15 g/mol
LogP5.35
Rot. Bonds19

About 3-methyl-3-[[4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-6-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxy-1,3,5,2,4,6-trioxatriborinan-2-yl]oxy]butan-1-ol

3-methyl-3-[[4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-6-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxy-1,3,5,2,4,6-trioxatriborinan-2-yl]oxy]butan-1-ol (PubChem CID 174134115) has the molecular formula C26H55B3O9 and a molecular weight of 544.15 g/mol. Its IUPAC name is 3-methyl-3-[[4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-6-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxy-1,3,5,2,4,6-trioxatriborinan-2-yl]oxy]butan-1-ol.

Molecular Properties

Compound Name3-methyl-3-[[4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-6-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxy-1,3,5,2,4,6-trioxatriborinan-2-yl]oxy]butan-1-ol
PubChem CID174134115
Molecular FormulaC26H55B3O9
Molecular Weight544.15 g/mol
Exact Mass544.41
IUPAC Name3-methyl-3-[[4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-6-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxy-1,3,5,2,4,6-trioxatriborinan-2-yl]oxy]butan-1-ol
SMILESCCCC(C)(C)OCCC(C)(C)OB1OB(OC(C)(C)CCO)OB(OC(C)(C)CCOC(C)(C)CC)O1
InChIInChI=1S/C26H55B3O9/c1-13-15-23(5,6)32-21-18-26(11,12)35-29-37-27(33-24(7,8)16-19-30)36-28(38-29)34-25(9,10)17-20-31-22(3,4)14-2/h30H,13-21H2,1-12H3
InChIKeyDNDYLROYISQGBZ-UHFFFAOYSA-N
XLogP5.35
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.15
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-methyl-3-[[4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-6-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxy-1,3,5,2,4,6-trioxatriborinan-2-yl]oxy]butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-6-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxy-1,3,5,2,4,6-trioxatriborinan-2-yl]oxy]butan-1-ol?
The IUPAC name of 3-methyl-3-[[4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-6-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxy-1,3,5,2,4,6-trioxatriborinan-2-yl]oxy]butan-1-ol (CID 174134115) is 3-methyl-3-[[4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-6-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxy-1,3,5,2,4,6-trioxatriborinan-2-yl]oxy]butan-1-ol.
What is the SMILES notation for 3-methyl-3-[[4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-6-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxy-1,3,5,2,4,6-trioxatriborinan-2-yl]oxy]butan-1-ol?
The canonical SMILES for 3-methyl-3-[[4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-6-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxy-1,3,5,2,4,6-trioxatriborinan-2-yl]oxy]butan-1-ol is CCCC(C)(C)OCCC(C)(C)OB1OB(OC(C)(C)CCO)OB(OC(C)(C)CCOC(C)(C)CC)O1.
What is the InChIKey of 3-methyl-3-[[4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-6-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxy-1,3,5,2,4,6-trioxatriborinan-2-yl]oxy]butan-1-ol?
The InChIKey is DNDYLROYISQGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55B3O9/c1-13-15-23(5,6)32-21-18-26(11,12)35-29-37-27(33-24(7,8)16-19-30)36-28(38-29)34-25(9,10)17-20-31-22(3,4)14-2/h30H,13-21H2,1-12H3.
What are the key properties of 3-methyl-3-[[4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-6-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxy-1,3,5,2,4,6-trioxatriborinan-2-yl]oxy]butan-1-ol?
3-methyl-3-[[4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-6-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxy-1,3,5,2,4,6-trioxatriborinan-2-yl]oxy]butan-1-ol has a molecular weight of 544.15 g/mol, XLogP of 5.35, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-6-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxy-1,3,5,2,4,6-trioxatriborinan-2-yl]oxy]butan-1-ol is sourced from PubChem (CID 174134115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).