dicyclohexyl-[(Z)-2-methyloct-3-en-3-yl]borane

C21H39B — CID 13258659

IUPACdicyclohexyl-[(Z)-2-methyloct-3-en-3-yl]borane
SMILESCCCC/C=C(/B(C1CCCCC1)C1CCCCC1)C(C)C
InChIInChI=1S/C21H39B/c1-4-5-8-17-21(18(2)3)22(19-13-9-6-10-14-19)20-15-11-7-12-16-20/h17-20H,4-16H2,1-3H3/b21-17+
InChIKeyPDXZSQOISNADKT-HEHNFIMWSA-N
MW302.36 g/mol
LogP7.46
Rot. Bonds7

About dicyclohexyl-[(Z)-2-methyloct-3-en-3-yl]borane

dicyclohexyl-[(Z)-2-methyloct-3-en-3-yl]borane (PubChem CID 13258659) has the molecular formula C21H39B and a molecular weight of 302.36 g/mol. Its IUPAC name is dicyclohexyl-[(Z)-2-methyloct-3-en-3-yl]borane.

Molecular Properties

Compound Namedicyclohexyl-[(Z)-2-methyloct-3-en-3-yl]borane
PubChem CID13258659
Molecular FormulaC21H39B
Molecular Weight302.36 g/mol
Exact Mass302.31
IUPAC Namedicyclohexyl-[(Z)-2-methyloct-3-en-3-yl]borane
SMILESCCCC/C=C(/B(C1CCCCC1)C1CCCCC1)C(C)C
InChIInChI=1S/C21H39B/c1-4-5-8-17-21(18(2)3)22(19-13-9-6-10-14-19)20-15-11-7-12-16-20/h17-20H,4-16H2,1-3H3/b21-17+
InChIKeyPDXZSQOISNADKT-HEHNFIMWSA-N
XLogP7.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.36
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[(Z)-2-methyloct-3-en-3-yl]borane?
The IUPAC name of dicyclohexyl-[(Z)-2-methyloct-3-en-3-yl]borane (CID 13258659) is dicyclohexyl-[(Z)-2-methyloct-3-en-3-yl]borane.
What is the SMILES notation for dicyclohexyl-[(Z)-2-methyloct-3-en-3-yl]borane?
The canonical SMILES for dicyclohexyl-[(Z)-2-methyloct-3-en-3-yl]borane is CCCC/C=C(/B(C1CCCCC1)C1CCCCC1)C(C)C.
What is the InChIKey of dicyclohexyl-[(Z)-2-methyloct-3-en-3-yl]borane?
The InChIKey is PDXZSQOISNADKT-HEHNFIMWSA-N. The full InChI is InChI=1S/C21H39B/c1-4-5-8-17-21(18(2)3)22(19-13-9-6-10-14-19)20-15-11-7-12-16-20/h17-20H,4-16H2,1-3H3/b21-17+.
What are the key properties of dicyclohexyl-[(Z)-2-methyloct-3-en-3-yl]borane?
dicyclohexyl-[(Z)-2-methyloct-3-en-3-yl]borane has a molecular weight of 302.36 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-[(Z)-2-methyloct-3-en-3-yl]borane is sourced from PubChem (CID 13258659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).