2-[(1S)-2-cyclohexa-2,4-dien-1-yl-1-deuterioethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H23BO2 — CID 162406450

IUPAC2-[(1S)-2-cyclohexa-2,4-dien-1-yl-1-deuterioethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H][C@H](CC1C=CC=CC1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H23BO2/c1-13(2)14(3,4)17-15(16-13)11-10-12-8-6-5-7-9-12/h5-8,12H,9-11H2,1-4H3/i11D/t11-,12?/m1/s1
InChIKeyWXXJXYRFAFEHQW-DDYKOQLYSA-N
MW235.15 g/mol
LogP3.60
Rot. Bonds3

About 2-[(1S)-2-cyclohexa-2,4-dien-1-yl-1-deuterioethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(1S)-2-cyclohexa-2,4-dien-1-yl-1-deuterioethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 162406450) has the molecular formula C14H23BO2 and a molecular weight of 235.15 g/mol. Its IUPAC name is 2-[(1S)-2-cyclohexa-2,4-dien-1-yl-1-deuterioethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(1S)-2-cyclohexa-2,4-dien-1-yl-1-deuterioethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID162406450
Molecular FormulaC14H23BO2
Molecular Weight235.15 g/mol
Exact Mass235.19
IUPAC Name2-[(1S)-2-cyclohexa-2,4-dien-1-yl-1-deuterioethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H][C@H](CC1C=CC=CC1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H23BO2/c1-13(2)14(3,4)17-15(16-13)11-10-12-8-6-5-7-9-12/h5-8,12H,9-11H2,1-4H3/i11D/t11-,12?/m1/s1
InChIKeyWXXJXYRFAFEHQW-DDYKOQLYSA-N
XLogP3.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.15
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S)-2-cyclohexa-2,4-dien-1-yl-1-deuterioethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10932675
4,4,5,5-Tetramethyl-2-(4-methylcyclohex-1-en-1-yl)-1,3,2-dioxaborolane
CID 58924635
4,4,5,5-Tetramethyl-2-[4-(propan-2-yl)cyclohex-1-en-1-yl]-1,3,2-dioxaborolane
CID 74788596
2-Cyclopenta-1,3-dien-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 13828422
(E)-2-(2-(cyclohex-1-en-1-yl)vinyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11310851
2-[(1E)-3-ethylpent-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 165646498
Agn-PC-009zql
CID 11482352
2-Cyclohex-2-en-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11252761
2-(2-Cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15486612
2-(4,4-Dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 44119647
Cyclopent-3-EN-1-ylboronic acid pinacol ester
CID 58414455
2-[(E)-hept-2-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66886420

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-cyclohexa-2,4-dien-1-yl-1-deuterioethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(1S)-2-cyclohexa-2,4-dien-1-yl-1-deuterioethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 162406450) is 2-[(1S)-2-cyclohexa-2,4-dien-1-yl-1-deuterioethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(1S)-2-cyclohexa-2,4-dien-1-yl-1-deuterioethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(1S)-2-cyclohexa-2,4-dien-1-yl-1-deuterioethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [2H][C@H](CC1C=CC=CC1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[(1S)-2-cyclohexa-2,4-dien-1-yl-1-deuterioethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is WXXJXYRFAFEHQW-DDYKOQLYSA-N. The full InChI is InChI=1S/C14H23BO2/c1-13(2)14(3,4)17-15(16-13)11-10-12-8-6-5-7-9-12/h5-8,12H,9-11H2,1-4H3/i11D/t11-,12?/m1/s1.
What are the key properties of 2-[(1S)-2-cyclohexa-2,4-dien-1-yl-1-deuterioethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(1S)-2-cyclohexa-2,4-dien-1-yl-1-deuterioethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 235.15 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-cyclohexa-2,4-dien-1-yl-1-deuterioethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 162406450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).