5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane

C13H17BO2 — CID 11746020

IUPAC5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane
SMILESCC1(C)COB(/C=C/c2ccccc2)OC1
InChIInChI=1S/C13H17BO2/c1-13(2)10-15-14(16-11-13)9-8-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3/b9-8+
InChIKeyBRLARCRBXYUSGE-CMDGGOBGSA-N
MW216.09 g/mol
LogP2.80
Rot. Bonds2

About 5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane

5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane (PubChem CID 11746020) has the molecular formula C13H17BO2 and a molecular weight of 216.09 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane.

Molecular Properties

Compound Name5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane
PubChem CID11746020
Molecular FormulaC13H17BO2
Molecular Weight216.09 g/mol
Exact Mass216.13
IUPAC Name5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane
SMILESCC1(C)COB(/C=C/c2ccccc2)OC1
InChIInChI=1S/C13H17BO2/c1-13(2)10-15-14(16-11-13)9-8-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3/b9-8+
InChIKeyBRLARCRBXYUSGE-CMDGGOBGSA-N
XLogP2.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.09
LogP ≤ 52.80
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 5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane?
The IUPAC name of 5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane (CID 11746020) is 5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane.
What is the SMILES notation for 5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane?
The canonical SMILES for 5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane is CC1(C)COB(/C=C/c2ccccc2)OC1.
What is the InChIKey of 5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane?
The InChIKey is BRLARCRBXYUSGE-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H17BO2/c1-13(2)10-15-14(16-11-13)9-8-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3/b9-8+.
What are the key properties of 5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane?
5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane has a molecular weight of 216.09 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane is sourced from PubChem (CID 11746020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).