1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]ethanone

C12H17BO4 — CID 125180268

IUPAC1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]ethanone
SMILESCC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)o1
InChIInChI=1S/C12H17BO4/c1-8(14)9-6-7-10(15-9)13-16-11(2,3)12(4,5)17-13/h6-7H,1-5H3
InChIKeyDTFUNTUYPODOKC-UHFFFAOYSA-N
MW236.08 g/mol
LogP1.78
Rot. Bonds2

About 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]ethanone

1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]ethanone (PubChem CID 125180268) has the molecular formula C12H17BO4 and a molecular weight of 236.08 g/mol. Its IUPAC name is 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]ethanone
PubChem CID125180268
Molecular FormulaC12H17BO4
Molecular Weight236.08 g/mol
Exact Mass236.12
IUPAC Name1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]ethanone
SMILESCC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)o1
InChIInChI=1S/C12H17BO4/c1-8(14)9-6-7-10(15-9)13-16-11(2,3)12(4,5)17-13/h6-7H,1-5H3
InChIKeyDTFUNTUYPODOKC-UHFFFAOYSA-N
XLogP1.78
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.08
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-carboxylate
CID 46739337
methyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]propanoate
CID 166099273
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone
CID 53398602
4,4,5,5-tetramethyl-2-[5-(oxetan-3-yl)furan-2-yl]-1,3,2-dioxaborolane
CID 172645009
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
1-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 100913450
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-3-carboxylic acid
CID 46739031
methyl (2S)-2-amino-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 75487352
N-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 166086414
methyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-carboxylate
CID 53436917
2-amino-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
CID 175221640
1-[4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 155572073

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]ethanone?
The IUPAC name of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]ethanone (CID 125180268) is 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]ethanone?
The canonical SMILES for 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]ethanone is CC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)o1.
What is the InChIKey of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]ethanone?
The InChIKey is DTFUNTUYPODOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO4/c1-8(14)9-6-7-10(15-9)13-16-11(2,3)12(4,5)17-13/h6-7H,1-5H3.
What are the key properties of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]ethanone?
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]ethanone has a molecular weight of 236.08 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]ethanone is sourced from PubChem (CID 125180268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).