4,4,5,5-tetramethyl-2-[(E)-5,7,7-trimethyloct-2-enyl]-1,3,2-dioxaborolane

C17H33BO2 — CID 164673329

IUPAC4,4,5,5-tetramethyl-2-[(E)-5,7,7-trimethyloct-2-enyl]-1,3,2-dioxaborolane
SMILESCC(C/C=C/CB1OC(C)(C)C(C)(C)O1)CC(C)(C)C
InChIInChI=1S/C17H33BO2/c1-14(13-15(2,3)4)11-9-10-12-18-19-16(5,6)17(7,8)20-18/h9-10,14H,11-13H2,1-8H3/b10-9+
InChIKeyHCAZYHNPSVMGHW-MDZDMXLPSA-N
MW280.26 g/mol
LogP5.10
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-[(E)-5,7,7-trimethyloct-2-enyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(E)-5,7,7-trimethyloct-2-enyl]-1,3,2-dioxaborolane (PubChem CID 164673329) has the molecular formula C17H33BO2 and a molecular weight of 280.26 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(E)-5,7,7-trimethyloct-2-enyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(E)-5,7,7-trimethyloct-2-enyl]-1,3,2-dioxaborolane
PubChem CID164673329
Molecular FormulaC17H33BO2
Molecular Weight280.26 g/mol
Exact Mass280.26
IUPAC Name4,4,5,5-tetramethyl-2-[(E)-5,7,7-trimethyloct-2-enyl]-1,3,2-dioxaborolane
SMILESCC(C/C=C/CB1OC(C)(C)C(C)(C)O1)CC(C)(C)C
InChIInChI=1S/C17H33BO2/c1-14(13-15(2,3)4)11-9-10-12-18-19-16(5,6)17(7,8)20-18/h9-10,14H,11-13H2,1-8H3/b10-9+
InChIKeyHCAZYHNPSVMGHW-MDZDMXLPSA-N
XLogP5.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.26
LogP ≤ 55.10
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'}

Analyze 4,4,5,5-tetramethyl-2-[(E)-5,7,7-trimethyloct-2-enyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

4,4,5,5-Tetramethyl-2-(4-methylcyclohex-1-en-1-yl)-1,3,2-dioxaborolane
CID 58924635
2-(4-tert-Butylcyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15486605
2-(4,4-Dimethylcyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 23142013
4,4,5,5-Tetramethyl-2-(spiro[2.5]oct-5-en-6-yl)-1,3,2-dioxaborolane
CID 23142541
2-(5,5-Dimethylcyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 72221108
4,4,5,5-Tetramethyl-2-[4-(propan-2-yl)cyclohex-1-en-1-yl]-1,3,2-dioxaborolane
CID 74788596
4,4,5,5-Tetramethyl-2-{spiro[3.3]hept-1-en-2-yl}-1,3,2-dioxaborolane
CID 140846178
2-[(Z)-dodec-6-en-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 149059896
2-[2-(Cyclohex-3-en-1-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90319037
2-(4-Fluoromethyl-4-methylcyclohex-1-enyl)-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane
CID 90092853
2-(4-Fluoro-4-prop-2-enylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane
CID 145231243
2-[(6E,10S,11E,13R,16E)-2,6,10,13,17,21-hexamethyldocosa-2,6,11,16,20-pentaen-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59052621

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-5,7,7-trimethyloct-2-enyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-5,7,7-trimethyloct-2-enyl]-1,3,2-dioxaborolane (CID 164673329) is 4,4,5,5-tetramethyl-2-[(E)-5,7,7-trimethyloct-2-enyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(E)-5,7,7-trimethyloct-2-enyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(E)-5,7,7-trimethyloct-2-enyl]-1,3,2-dioxaborolane is CC(C/C=C/CB1OC(C)(C)C(C)(C)O1)CC(C)(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(E)-5,7,7-trimethyloct-2-enyl]-1,3,2-dioxaborolane?
The InChIKey is HCAZYHNPSVMGHW-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H33BO2/c1-14(13-15(2,3)4)11-9-10-12-18-19-16(5,6)17(7,8)20-18/h9-10,14H,11-13H2,1-8H3/b10-9+.
What are the key properties of 4,4,5,5-tetramethyl-2-[(E)-5,7,7-trimethyloct-2-enyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(E)-5,7,7-trimethyloct-2-enyl]-1,3,2-dioxaborolane has a molecular weight of 280.26 g/mol, XLogP of 5.10, 5 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)-5,7,7-trimethyloct-2-enyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 164673329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).