4,4,5,5-tetramethyl-2-[(4S)-4-methylcyclohexen-1-yl]-1,3,2-dioxaborolane

C13H23BO2 — CID 99773842

IUPAC4,4,5,5-tetramethyl-2-[(4S)-4-methylcyclohexen-1-yl]-1,3,2-dioxaborolane
SMILESC[C@@H]1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C13H23BO2/c1-10-6-8-11(9-7-10)14-15-12(2,3)13(4,5)16-14/h8,10H,6-7,9H2,1-5H3/t10-/m1/s1
InChIKeySVHPQFUXPUDKLE-SNVBAGLBSA-N
MW222.14 g/mol
LogP3.36
Rot. Bonds1

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

4,4,5,5-tetramethyl-2-[(4S)-4-methylcyclohexen-1-yl]-1,3,2-dioxaborolane (PubChem CID 99773842) has the molecular formula C13H23BO2 and a molecular weight of 222.14 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(4S)-4-methylcyclohexen-1-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(4S)-4-methylcyclohexen-1-yl]-1,3,2-dioxaborolane
PubChem CID99773842
Molecular FormulaC13H23BO2
Molecular Weight222.14 g/mol
Exact Mass222.18
IUPAC Name4,4,5,5-tetramethyl-2-[(4S)-4-methylcyclohexen-1-yl]-1,3,2-dioxaborolane
SMILESC[C@@H]1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C13H23BO2/c1-10-6-8-11(9-7-10)14-15-12(2,3)13(4,5)16-14/h8,10H,6-7,9H2,1-5H3/t10-/m1/s1
InChIKeySVHPQFUXPUDKLE-SNVBAGLBSA-N
XLogP3.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-carbonitrile
CID 99771074
4,4,5,5-tetramethyl-2-(4-propylcyclohexen-1-yl)-1,3,2-dioxaborolane
CID 56737715
(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-[(3S)-3-methylcyclopenten-1-yl]-1,3,2-dioxaborolane
CID 164872405
CID 90049667
CID 90049667
4,4,5,5-tetramethyl-2-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane
CID 140748247
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetic acid
CID 68726848
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]butan-2-one
CID 159161788
N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-amine
CID 174069837
3-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]propanenitrile
CID 168841918
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] butanoate
CID 175145575
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] benzoate
CID 74789494

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(4S)-4-methylcyclohexen-1-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(4S)-4-methylcyclohexen-1-yl]-1,3,2-dioxaborolane (CID 99773842) is 4,4,5,5-tetramethyl-2-[(4S)-4-methylcyclohexen-1-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(4S)-4-methylcyclohexen-1-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(4S)-4-methylcyclohexen-1-yl]-1,3,2-dioxaborolane is C[C@@H]1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(4S)-4-methylcyclohexen-1-yl]-1,3,2-dioxaborolane?
The InChIKey is SVHPQFUXPUDKLE-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H23BO2/c1-10-6-8-11(9-7-10)14-15-12(2,3)13(4,5)16-14/h8,10H,6-7,9H2,1-5H3/t10-/m1/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[(4S)-4-methylcyclohexen-1-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(4S)-4-methylcyclohexen-1-yl]-1,3,2-dioxaborolane has a molecular weight of 222.14 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(4S)-4-methylcyclohexen-1-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 99773842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).