diethyl-[(E)-4,5,5-trimethylhex-3-en-3-yl]borane

C13H27B — CID 5362690

IUPACdiethyl-[(E)-4,5,5-trimethylhex-3-en-3-yl]borane
SMILESCCB(CC)/C(CC)=C(/C)C(C)(C)C
InChIInChI=1S/C13H27B/c1-8-12(14(9-2)10-3)11(4)13(5,6)7/h8-10H2,1-7H3/b12-11-
InChIKeyOHYCPARBXQHUJF-QXMHVHEDSA-N
MW194.17 g/mol
LogP4.83
Rot. Bonds4

About diethyl-[(E)-4,5,5-trimethylhex-3-en-3-yl]borane

diethyl-[(E)-4,5,5-trimethylhex-3-en-3-yl]borane (PubChem CID 5362690) has the molecular formula C13H27B and a molecular weight of 194.17 g/mol. Its IUPAC name is diethyl-[(E)-4,5,5-trimethylhex-3-en-3-yl]borane.

Molecular Properties

Compound Namediethyl-[(E)-4,5,5-trimethylhex-3-en-3-yl]borane
PubChem CID5362690
Molecular FormulaC13H27B
Molecular Weight194.17 g/mol
Exact Mass194.22
IUPAC Namediethyl-[(E)-4,5,5-trimethylhex-3-en-3-yl]borane
SMILESCCB(CC)/C(CC)=C(/C)C(C)(C)C
InChIInChI=1S/C13H27B/c1-8-12(14(9-2)10-3)11(4)13(5,6)7/h8-10H2,1-7H3/b12-11-
InChIKeyOHYCPARBXQHUJF-QXMHVHEDSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl-[(E)-4,5,5-trimethylhex-3-en-3-yl]borane?
The IUPAC name of diethyl-[(E)-4,5,5-trimethylhex-3-en-3-yl]borane (CID 5362690) is diethyl-[(E)-4,5,5-trimethylhex-3-en-3-yl]borane.
What is the SMILES notation for diethyl-[(E)-4,5,5-trimethylhex-3-en-3-yl]borane?
The canonical SMILES for diethyl-[(E)-4,5,5-trimethylhex-3-en-3-yl]borane is CCB(CC)/C(CC)=C(/C)C(C)(C)C.
What is the InChIKey of diethyl-[(E)-4,5,5-trimethylhex-3-en-3-yl]borane?
The InChIKey is OHYCPARBXQHUJF-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H27B/c1-8-12(14(9-2)10-3)11(4)13(5,6)7/h8-10H2,1-7H3/b12-11-.
What are the key properties of diethyl-[(E)-4,5,5-trimethylhex-3-en-3-yl]borane?
diethyl-[(E)-4,5,5-trimethylhex-3-en-3-yl]borane has a molecular weight of 194.17 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(E)-4,5,5-trimethylhex-3-en-3-yl]borane is sourced from PubChem (CID 5362690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).