4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]-1,3,2-dioxaborinane

C18H36B2O4 — CID 153325303

IUPAC4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]-1,3,2-dioxaborinane
SMILESCC1CC(C)(C)OB(C(C)CC(C)(C)B2OC(C)CC(C)(C)O2)O1
InChIInChI=1S/C18H36B2O4/c1-13(19-21-14(2)11-17(6,7)23-19)10-16(4,5)20-22-15(3)12-18(8,9)24-20/h13-15H,10-12H2,1-9H3
InChIKeyFWWUNUBSPMGQSY-UHFFFAOYSA-N
MW338.11 g/mol
LogP4.73
Rot. Bonds4

About 4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]-1,3,2-dioxaborinane

4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]-1,3,2-dioxaborinane (PubChem CID 153325303) has the molecular formula C18H36B2O4 and a molecular weight of 338.11 g/mol. Its IUPAC name is 4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]-1,3,2-dioxaborinane.

Molecular Properties

Compound Name4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]-1,3,2-dioxaborinane
PubChem CID153325303
Molecular FormulaC18H36B2O4
Molecular Weight338.11 g/mol
Exact Mass338.28
IUPAC Name4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]-1,3,2-dioxaborinane
SMILESCC1CC(C)(C)OB(C(C)CC(C)(C)B2OC(C)CC(C)(C)O2)O1
InChIInChI=1S/C18H36B2O4/c1-13(19-21-14(2)11-17(6,7)23-19)10-16(4,5)20-22-15(3)12-18(8,9)24-20/h13-15H,10-12H2,1-9H3
InChIKeyFWWUNUBSPMGQSY-UHFFFAOYSA-N
XLogP4.73
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.11
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]-1,3,2-dioxaborinane?
The IUPAC name of 4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]-1,3,2-dioxaborinane (CID 153325303) is 4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]-1,3,2-dioxaborinane.
What is the SMILES notation for 4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]-1,3,2-dioxaborinane?
The canonical SMILES for 4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]-1,3,2-dioxaborinane is CC1CC(C)(C)OB(C(C)CC(C)(C)B2OC(C)CC(C)(C)O2)O1.
What is the InChIKey of 4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]-1,3,2-dioxaborinane?
The InChIKey is FWWUNUBSPMGQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36B2O4/c1-13(19-21-14(2)11-17(6,7)23-19)10-16(4,5)20-22-15(3)12-18(8,9)24-20/h13-15H,10-12H2,1-9H3.
What are the key properties of 4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]-1,3,2-dioxaborinane?
4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]-1,3,2-dioxaborinane has a molecular weight of 338.11 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]-1,3,2-dioxaborinane is sourced from PubChem (CID 153325303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).