4,4,5,5-tetramethyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3,2-dioxaborolane

C17H29BO2 — CID 102442726

IUPAC4,4,5,5-tetramethyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3,2-dioxaborolane
SMILESCC1=C(/C=C/B2OC(C)(C)C(C)(C)O2)C(C)(C)CCC1
InChIInChI=1S/C17H29BO2/c1-13-9-8-11-15(2,3)14(13)10-12-18-19-16(4,5)17(6,7)20-18/h10,12H,8-9,11H2,1-7H3/b12-10+
InChIKeyUHTLAFNRKSIQAT-ZRDIBKRKSA-N
MW276.23 g/mol
LogP4.70
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3,2-dioxaborolane (PubChem CID 102442726) has the molecular formula C17H29BO2 and a molecular weight of 276.23 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3,2-dioxaborolane
PubChem CID102442726
Molecular FormulaC17H29BO2
Molecular Weight276.23 g/mol
Exact Mass276.23
IUPAC Name4,4,5,5-tetramethyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3,2-dioxaborolane
SMILESCC1=C(/C=C/B2OC(C)(C)C(C)(C)O2)C(C)(C)CCC1
InChIInChI=1S/C17H29BO2/c1-13-9-8-11-15(2,3)14(13)10-12-18-19-16(4,5)17(6,7)20-18/h10,12H,8-9,11H2,1-7H3/b12-10+
InChIKeyUHTLAFNRKSIQAT-ZRDIBKRKSA-N
XLogP4.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 54.70
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

2-[(1R,6E)-1-cyclohexyl-6-ethylidenecyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138968672
2-[(2E,4E)-5-cyclohexylpenta-2,4-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139124851
2-[(2Z,5R)-5-cyclohexyl-5-methylhepta-2,6-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146168145
2-[(2E,4E)-5-(cyclohexen-1-yl)penta-2,4-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154719959
2-(2,7-Ditert-butyl-8,10b-dihydropyren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162419251
2-[1-(4-Tert-butylcyclohexen-1-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166438768
4,4,5,5-Tetramethyl-2-(spiro[4.5]dec-7-EN-8-YL)-1,3,2-dioxaborolane
CID 23141576
4,4,5,5-Tetramethyl-2-{spiro[5.5]undec-2-en-3-yl}-1,3,2-dioxaborolane
CID 23141941
2-(4-Cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 68405033
2-[4-(4a,8a-Dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 88544661
2-[(Z)-1-[1-ethyl-3-ethynyl-1-(3-methylbutyl)-3a,7a-dihydroinden-2-yl]prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89198295
4,4,5,5-Tetramethyl-2-[4-(1-propylcyclobutyl)cyclohepta-1,3,5-trien-1-yl]-1,3,2-dioxaborolane
CID 91036906

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3,2-dioxaborolane (CID 102442726) is 4,4,5,5-tetramethyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3,2-dioxaborolane is CC1=C(/C=C/B2OC(C)(C)C(C)(C)O2)C(C)(C)CCC1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3,2-dioxaborolane?
The InChIKey is UHTLAFNRKSIQAT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H29BO2/c1-13-9-8-11-15(2,3)14(13)10-12-18-19-16(4,5)17(6,7)20-18/h10,12H,8-9,11H2,1-7H3/b12-10+.
What are the key properties of 4,4,5,5-tetramethyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3,2-dioxaborolane has a molecular weight of 276.23 g/mol, XLogP of 4.70, 2 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-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 102442726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).