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

C14H23BO3 — CID 59278731

IUPAC1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C14H23BO3/c1-10(16)11-6-8-12(9-7-11)15-17-13(2,3)14(4,5)18-15/h8,11H,6-7,9H2,1-5H3
InChIKeyQXTJFNYPSNXRCB-UHFFFAOYSA-N
MW250.15 g/mol
LogP2.93
Rot. Bonds2

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

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone (PubChem CID 59278731) has the molecular formula C14H23BO3 and a molecular weight of 250.15 g/mol. Its IUPAC name is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone
PubChem CID59278731
Molecular FormulaC14H23BO3
Molecular Weight250.15 g/mol
Exact Mass250.17
IUPAC Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C14H23BO3/c1-10(16)11-6-8-12(9-7-11)15-17-13(2,3)14(4,5)18-15/h8,11H,6-7,9H2,1-5H3
InChIKeyQXTJFNYPSNXRCB-UHFFFAOYSA-N
XLogP2.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.15
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-Tetramethyl-2-(4-methylcyclohex-1-en-1-yl)-1,3,2-dioxaborolane
CID 58924635
5,5-Dimethyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
CID 57416212
3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
CID 57496422
5-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
CID 59226551
4,4,5,5-Tetramethyl-2-[4-(propan-2-yl)cyclohex-1-en-1-yl]-1,3,2-dioxaborolane
CID 74788596
2-[2-(Cyclohex-3-en-1-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90319037
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-enecarbaldehyde
CID 129959174
4,4-Dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
CID 10220580
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-2-en-1-one
CID 59226576
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-3-en-1-one
CID 91270707
1-[1-(Fluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone
CID 153062308
1-[(1S)-1-(fluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone
CID 160011393

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone (CID 59278731) is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone is CC(=O)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone?
The InChIKey is QXTJFNYPSNXRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BO3/c1-10(16)11-6-8-12(9-7-11)15-17-13(2,3)14(4,5)18-15/h8,11H,6-7,9H2,1-5H3.
What are the key properties of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone?
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone has a molecular weight of 250.15 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 59278731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).