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

C16H27BO3 — CID 159161788

IUPAC3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]butan-2-one
SMILESCC(=O)C(C)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C16H27BO3/c1-11(12(2)18)13-7-9-14(10-8-13)17-19-15(3,4)16(5,6)20-17/h9,11,13H,7-8,10H2,1-6H3
InChIKeyKKOQSQCZFDEJLT-UHFFFAOYSA-N
MW278.20 g/mol
LogP3.57
Rot. Bonds3

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

3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]butan-2-one (PubChem CID 159161788) has the molecular formula C16H27BO3 and a molecular weight of 278.20 g/mol. Its IUPAC name is 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]butan-2-one.

Molecular Properties

Compound Name3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]butan-2-one
PubChem CID159161788
Molecular FormulaC16H27BO3
Molecular Weight278.20 g/mol
Exact Mass278.21
IUPAC Name3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]butan-2-one
SMILESCC(=O)C(C)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C16H27BO3/c1-11(12(2)18)13-7-9-14(10-8-13)17-19-15(3,4)16(5,6)20-17/h9,11,13H,7-8,10H2,1-6H3
InChIKeyKKOQSQCZFDEJLT-UHFFFAOYSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 53.57
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

(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 99775026
4,4,5,5-tetramethyl-2-[(4S)-4-methylcyclohexen-1-yl]-1,3,2-dioxaborolane
CID 99773842
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetic acid
CID 68726848
ethane;methanethiol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pentan-3-amine
CID 143146335
4,4,5,5-tetramethyl-2-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane
CID 140748247
3-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]propanenitrile
CID 168841918
(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carbonitrile
CID 99771074
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] butanoate
CID 175145575
CID 90049667
CID 90049667
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] benzoate
CID 74789494
4,4,5,5-tetramethyl-2-(4-propylcyclohexen-1-yl)-1,3,2-dioxaborolane
CID 56737715
dipropan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1,1-dicarboxylate
CID 123641384

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]butan-2-one?
The IUPAC name of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]butan-2-one (CID 159161788) is 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]butan-2-one.
What is the SMILES notation for 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]butan-2-one?
The canonical SMILES for 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]butan-2-one is CC(=O)C(C)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]butan-2-one?
The InChIKey is KKOQSQCZFDEJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BO3/c1-11(12(2)18)13-7-9-14(10-8-13)17-19-15(3,4)16(5,6)20-17/h9,11,13H,7-8,10H2,1-6H3.
What are the key properties of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]butan-2-one?
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]butan-2-one has a molecular weight of 278.20 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]butan-2-one is sourced from PubChem (CID 159161788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).