4,4,5,5-tetramethyl-2-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopropyl]-1,3,2-dioxaborolane

C17H31BO2 — CID 11208192

IUPAC4,4,5,5-tetramethyl-2-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopropyl]-1,3,2-dioxaborolane
SMILESCCCCCC/C=C/[C@H]1C[C@@H]1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H31BO2/c1-6-7-8-9-10-11-12-14-13-15(14)18-19-16(2,3)17(4,5)20-18/h11-12,14-15H,6-10,13H2,1-5H3/b12-11+/t14-,15-/m0/s1
InChIKeyXGSPRQSQJNBNDB-NOQIOLJMSA-N
MW278.24 g/mol
LogP5.00
Rot. Bonds7

About 4,4,5,5-tetramethyl-2-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopropyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopropyl]-1,3,2-dioxaborolane (PubChem CID 11208192) has the molecular formula C17H31BO2 and a molecular weight of 278.24 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopropyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopropyl]-1,3,2-dioxaborolane
PubChem CID11208192
Molecular FormulaC17H31BO2
Molecular Weight278.24 g/mol
Exact Mass278.24
IUPAC Name4,4,5,5-tetramethyl-2-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopropyl]-1,3,2-dioxaborolane
SMILESCCCCCC/C=C/[C@H]1C[C@@H]1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H31BO2/c1-6-7-8-9-10-11-12-14-13-15(14)18-19-16(2,3)17(4,5)20-18/h11-12,14-15H,6-10,13H2,1-5H3/b12-11+/t14-,15-/m0/s1
InChIKeyXGSPRQSQJNBNDB-NOQIOLJMSA-N
XLogP5.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopropyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

1-Cycloheptenylboronic acid pinacol ester
CID 15486609
2-{Bicyclo[3.1.0]hex-2-en-3-yl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138039625
2-[(Z)-dodec-6-en-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 149059896
2-Cyclohex-2-en-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11252761
2-Cyclohept-2-en-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15486610
2-(1-Cycloocten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46179848
2-[(1Z)-cyclododecen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71463717
2-[2-(Cyclohex-3-en-1-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90319037
2-(Cyclohex-3-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102493054
2-[(E)-dec-5-en-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140735208
2-(Cyclohexen-1-ylmethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11020454
4,4,5,5-tetramethyl-2-[(1E,3E)-1,3-nonadienyl]-1,3,2-dioxaborolane
CID 11086164

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopropyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopropyl]-1,3,2-dioxaborolane (CID 11208192) is 4,4,5,5-tetramethyl-2-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopropyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopropyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopropyl]-1,3,2-dioxaborolane is CCCCCC/C=C/[C@H]1C[C@@H]1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopropyl]-1,3,2-dioxaborolane?
The InChIKey is XGSPRQSQJNBNDB-NOQIOLJMSA-N. The full InChI is InChI=1S/C17H31BO2/c1-6-7-8-9-10-11-12-14-13-15(14)18-19-16(2,3)17(4,5)20-18/h11-12,14-15H,6-10,13H2,1-5H3/b12-11+/t14-,15-/m0/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopropyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopropyl]-1,3,2-dioxaborolane has a molecular weight of 278.24 g/mol, XLogP of 5.00, 7 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-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopropyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 11208192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).