4,4,5,5-tetramethyl-2-[4-(oxan-4-ylidenemethyl)phenyl]-1,3,2-dioxaborolane

C18H25BO3 — CID 166487337

IUPAC4,4,5,5-tetramethyl-2-[4-(oxan-4-ylidenemethyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C=C3CCOCC3)cc2)OC1(C)C
InChIInChI=1S/C18H25BO3/c1-17(2)18(3,4)22-19(21-17)16-7-5-14(6-8-16)13-15-9-11-20-12-10-15/h5-8,13H,9-12H2,1-4H3
InChIKeyJOLMJCUAJQBALB-UHFFFAOYSA-N
MW300.21 g/mol
LogP3.18
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[4-(oxan-4-ylidenemethyl)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-(oxan-4-ylidenemethyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 166487337) has the molecular formula C18H25BO3 and a molecular weight of 300.21 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-(oxan-4-ylidenemethyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-(oxan-4-ylidenemethyl)phenyl]-1,3,2-dioxaborolane
PubChem CID166487337
Molecular FormulaC18H25BO3
Molecular Weight300.21 g/mol
Exact Mass300.19
IUPAC Name4,4,5,5-tetramethyl-2-[4-(oxan-4-ylidenemethyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C=C3CCOCC3)cc2)OC1(C)C
InChIInChI=1S/C18H25BO3/c1-17(2)18(3,4)22-19(21-17)16-7-5-14(6-8-16)13-15-9-11-20-12-10-15/h5-8,13H,9-12H2,1-4H3
InChIKeyJOLMJCUAJQBALB-UHFFFAOYSA-N
XLogP3.18
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4,4,5,5-tetramethyl-2-[4-(oxan-4-ylidenemethyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-(oxan-4-ylidenemethyl)phenyl]-1,3,2-dioxaborolane (CID 166487337) is 4,4,5,5-tetramethyl-2-[4-(oxan-4-ylidenemethyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-(oxan-4-ylidenemethyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-(oxan-4-ylidenemethyl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(C=C3CCOCC3)cc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-(oxan-4-ylidenemethyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is JOLMJCUAJQBALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BO3/c1-17(2)18(3,4)22-19(21-17)16-7-5-14(6-8-16)13-15-9-11-20-12-10-15/h5-8,13H,9-12H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-(oxan-4-ylidenemethyl)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-(oxan-4-ylidenemethyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 300.21 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[4-(oxan-4-ylidenemethyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 166487337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).