2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethenone

C13H15BO3 — CID 154372576

IUPAC2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethenone
SMILESCC1(C)OB(c2ccccc2)OC1(C)C=C=O
InChIInChI=1S/C13H15BO3/c1-12(2)13(3,9-10-15)17-14(16-12)11-7-5-4-6-8-11/h4-9H,1-3H3
InChIKeyHGMIWKAJLCMSRE-UHFFFAOYSA-N
MW230.07 g/mol
LogP1.35
Rot. Bonds2

About 2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethenone

2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethenone (PubChem CID 154372576) has the molecular formula C13H15BO3 and a molecular weight of 230.07 g/mol. Its IUPAC name is 2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethenone.

Molecular Properties

Compound Name2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethenone
PubChem CID154372576
Molecular FormulaC13H15BO3
Molecular Weight230.07 g/mol
Exact Mass230.11
IUPAC Name2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethenone
SMILESCC1(C)OB(c2ccccc2)OC1(C)C=C=O
InChIInChI=1S/C13H15BO3/c1-12(2)13(3,9-10-15)17-14(16-12)11-7-5-4-6-8-11/h4-9H,1-3H3
InChIKeyHGMIWKAJLCMSRE-UHFFFAOYSA-N
XLogP1.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.07
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-1-ene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
CID 160688261
4,4,5,5-tetramethyl-2-[4-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane
CID 57416880
2-(4-deuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138376291
4,4,5,5-tetramethyl-2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane
CID 123932763
triphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]germane
CID 169031106
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
methyl-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
CID 171832535
4,4,5-trimethyl-2-phenyl-5-(2-phenylethyl)-1,3,2-dioxaborolane
CID 175605277
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 2773474
phenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 174108740
4,4,5,5-tetramethyl-2-[3-(10-phenylboranthren-5-yl)phenyl]-1,3,2-dioxaborolane
CID 156664622

Frequently Asked Questions

What is the IUPAC name of 2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethenone?
The IUPAC name of 2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethenone (CID 154372576) is 2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethenone.
What is the SMILES notation for 2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethenone?
The canonical SMILES for 2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethenone is CC1(C)OB(c2ccccc2)OC1(C)C=C=O.
What is the InChIKey of 2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethenone?
The InChIKey is HGMIWKAJLCMSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BO3/c1-12(2)13(3,9-10-15)17-14(16-12)11-7-5-4-6-8-11/h4-9H,1-3H3.
What are the key properties of 2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethenone?
2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethenone has a molecular weight of 230.07 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethenone is sourced from PubChem (CID 154372576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).