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

C21H31BO2 — CID 102415954

IUPAC2-[(E,4E)-4-benzylideneoct-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCC/C(=C\c1ccccc1)C/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H31BO2/c1-6-7-12-18(17-19-13-9-8-10-14-19)15-11-16-22-23-20(2,3)21(4,5)24-22/h8-11,13-14,16-17H,6-7,12,15H2,1-5H3/b16-11+,18-17+
InChIKeyRLAJOHAJTGMXAQ-WZIHJMEJSA-N
MW326.29 g/mol
LogP5.84
Rot. Bonds7

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

2-[(E,4E)-4-benzylideneoct-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 102415954) has the molecular formula C21H31BO2 and a molecular weight of 326.29 g/mol. Its IUPAC name is 2-[(E,4E)-4-benzylideneoct-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(E,4E)-4-benzylideneoct-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID102415954
Molecular FormulaC21H31BO2
Molecular Weight326.29 g/mol
Exact Mass326.24
IUPAC Name2-[(E,4E)-4-benzylideneoct-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCC/C(=C\c1ccccc1)C/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H31BO2/c1-6-7-12-18(17-19-13-9-8-10-14-19)15-11-16-22-23-20(2,3)21(4,5)24-22/h8-11,13-14,16-17H,6-7,12,15H2,1-5H3/b16-11+,18-17+
InChIKeyRLAJOHAJTGMXAQ-WZIHJMEJSA-N
XLogP5.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.29
LogP ≤ 55.84
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

4,4,5,5-tetramethyl-2-[(E)-1-phenylhex-1-en-2-yl]-1,3,2-dioxaborolane
CID 10957083
4,4,5,5-tetramethyl-2-[(Z)-1-phenylpent-1-en-2-yl]-1,3,2-dioxaborolane
CID 66553482
4,4,5,5-tetramethyl-2-[(1E,3E,5E)-5-methyl-6-phenylhexa-1,3,5-trienyl]-1,3,2-dioxaborolane
CID 177432813
[(4E)-4-benzylideneoct-1-ynyl]-trimethylsilane
CID 101369380
2-(chloromethyl)oct-1-enylbenzene
CID 69226716
tributyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]stannane
CID 177404903
4,4,5,5-tetramethyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane
CID 100969380
4,4,5,5-tetramethyl-2-non-1-enyl-1,3,2-dioxaborolane
CID 86013616
[(E)-1-phenylhex-1-en-2-yl]benzene
CID 11791205
2-(methoxymethyl)dec-1-enylbenzene
CID 173133002
[(2Z)-2-benzylideneheptyl] acetate
CID 5371723
(2E)-2-benzylidenehexanoic acid
CID 5354388

Frequently Asked Questions

What is the IUPAC name of 2-[(E,4E)-4-benzylideneoct-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(E,4E)-4-benzylideneoct-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 102415954) is 2-[(E,4E)-4-benzylideneoct-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(E,4E)-4-benzylideneoct-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(E,4E)-4-benzylideneoct-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCC/C(=C\c1ccccc1)C/C=C/B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[(E,4E)-4-benzylideneoct-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is RLAJOHAJTGMXAQ-WZIHJMEJSA-N. The full InChI is InChI=1S/C21H31BO2/c1-6-7-12-18(17-19-13-9-8-10-14-19)15-11-16-22-23-20(2,3)21(4,5)24-22/h8-11,13-14,16-17H,6-7,12,15H2,1-5H3/b16-11+,18-17+.
What are the key properties of 2-[(E,4E)-4-benzylideneoct-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(E,4E)-4-benzylideneoct-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 326.29 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,4E)-4-benzylideneoct-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 102415954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).