2-[(1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C18H33BO2 — CID 134904587

IUPAC2-[(1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCC[C@@H]1CC(C)=C(C)C[C@H]1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H33BO2/c1-8-9-10-15-11-13(2)14(3)12-16(15)19-20-17(4,5)18(6,7)21-19/h15-16H,8-12H2,1-7H3/t15-,16-/m1/s1
InChIKeySNGLBAPTLQJUTM-HZPDHXFCSA-N
MW292.27 g/mol
LogP5.39
Rot. Bonds4

About 2-[(1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 134904587) has the molecular formula C18H33BO2 and a molecular weight of 292.27 g/mol. Its IUPAC name is 2-[(1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID134904587
Molecular FormulaC18H33BO2
Molecular Weight292.27 g/mol
Exact Mass292.26
IUPAC Name2-[(1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCC[C@@H]1CC(C)=C(C)C[C@H]1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H33BO2/c1-8-9-10-15-11-13(2)14(3)12-16(15)19-20-17(4,5)18(6,7)21-19/h15-16H,8-12H2,1-7H3/t15-,16-/m1/s1
InChIKeySNGLBAPTLQJUTM-HZPDHXFCSA-N
XLogP5.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.27
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-Tetramethyl-2-(2-methylcyclohex-1-en-1-yl)-1,3,2-dioxaborolane
CID 59238681
5-Methyl-4-pentyl-2,3,3-tri(propan-2-yl)oxaborole
CID 24977398
2-[(E)-3-cyclohexylbut-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102523471
2-[(E)-2-cyclohexylbut-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102523473
2-(2-Cyclododecylideneethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132522713
2-[(Z)-1-cyclohexyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134904626
2-[(Z)-1-cyclohexylbut-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135053484
2-[(E)-1-cyclohexylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135086327
4,4,5,5-tetramethyl-2-[(Z)-4-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]but-2-en-2-yl]-1,3,2-dioxaborolane
CID 146168144
2-(7,11-Dimethyldodec-10-en-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146168889
4,4,5,5-tetramethyl-2-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]-1,3,2-dioxaborolane
CID 164673675
2-[1-(4-Tert-butylcyclohexen-1-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166438768

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 134904587) is 2-[(1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCC[C@@H]1CC(C)=C(C)C[C@H]1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[(1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is SNGLBAPTLQJUTM-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H33BO2/c1-8-9-10-15-11-13(2)14(3)12-16(15)19-20-17(4,5)18(6,7)21-19/h15-16H,8-12H2,1-7H3/t15-,16-/m1/s1.
What are the key properties of 2-[(1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 292.27 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 134904587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).