4,4,6-trimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane

C14H19BO2 — CID 11368194

IUPAC4,4,6-trimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane
SMILESCC1CC(C)(C)OB(/C=C/c2ccccc2)O1
InChIInChI=1S/C14H19BO2/c1-12-11-14(2,3)17-15(16-12)10-9-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3/b10-9+
InChIKeyNQDIFQCVHDAHPG-MDZDMXLPSA-N
MW230.12 g/mol
LogP3.33
Rot. Bonds2

About 4,4,6-trimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane

4,4,6-trimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane (PubChem CID 11368194) has the molecular formula C14H19BO2 and a molecular weight of 230.12 g/mol. Its IUPAC name is 4,4,6-trimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane.

Molecular Properties

Compound Name4,4,6-trimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane
PubChem CID11368194
Molecular FormulaC14H19BO2
Molecular Weight230.12 g/mol
Exact Mass230.15
IUPAC Name4,4,6-trimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane
SMILESCC1CC(C)(C)OB(/C=C/c2ccccc2)O1
InChIInChI=1S/C14H19BO2/c1-12-11-14(2,3)17-15(16-12)10-9-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3/b10-9+
InChIKeyNQDIFQCVHDAHPG-MDZDMXLPSA-N
XLogP3.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.12
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane?
The IUPAC name of 4,4,6-trimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane (CID 11368194) is 4,4,6-trimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane.
What is the SMILES notation for 4,4,6-trimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane?
The canonical SMILES for 4,4,6-trimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane is CC1CC(C)(C)OB(/C=C/c2ccccc2)O1.
What is the InChIKey of 4,4,6-trimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane?
The InChIKey is NQDIFQCVHDAHPG-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H19BO2/c1-12-11-14(2,3)17-15(16-12)10-9-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3/b10-9+.
What are the key properties of 4,4,6-trimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane?
4,4,6-trimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane has a molecular weight of 230.12 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6-trimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane is sourced from PubChem (CID 11368194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).