dicyclohexyl-[(E)-1-phenoxyprop-1-enoxy]borane

C21H31BO2 — CID 10471604

IUPACdicyclohexyl-[(E)-1-phenoxyprop-1-enoxy]borane
SMILESC/C=C(\OB(C1CCCCC1)C1CCCCC1)Oc1ccccc1
InChIInChI=1S/C21H31BO2/c1-2-21(23-20-16-10-5-11-17-20)24-22(18-12-6-3-7-13-18)19-14-8-4-9-15-19/h2,5,10-11,16-19H,3-4,6-9,12-15H2,1H3/b21-2-
InChIKeyWTANNGZNYDMJLL-SEJLVSSPSA-N
MW326.29 g/mol
LogP6.60
Rot. Bonds6

About dicyclohexyl-[(E)-1-phenoxyprop-1-enoxy]borane

dicyclohexyl-[(E)-1-phenoxyprop-1-enoxy]borane (PubChem CID 10471604) has the molecular formula C21H31BO2 and a molecular weight of 326.29 g/mol. Its IUPAC name is dicyclohexyl-[(E)-1-phenoxyprop-1-enoxy]borane.

Molecular Properties

Compound Namedicyclohexyl-[(E)-1-phenoxyprop-1-enoxy]borane
PubChem CID10471604
Molecular FormulaC21H31BO2
Molecular Weight326.29 g/mol
Exact Mass326.24
IUPAC Namedicyclohexyl-[(E)-1-phenoxyprop-1-enoxy]borane
SMILESC/C=C(\OB(C1CCCCC1)C1CCCCC1)Oc1ccccc1
InChIInChI=1S/C21H31BO2/c1-2-21(23-20-16-10-5-11-17-20)24-22(18-12-6-3-7-13-18)19-14-8-4-9-15-19/h2,5,10-11,16-19H,3-4,6-9,12-15H2,1H3/b21-2-
InChIKeyWTANNGZNYDMJLL-SEJLVSSPSA-N
XLogP6.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.29
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[(E)-1-phenoxyprop-1-enoxy]borane?
The IUPAC name of dicyclohexyl-[(E)-1-phenoxyprop-1-enoxy]borane (CID 10471604) is dicyclohexyl-[(E)-1-phenoxyprop-1-enoxy]borane.
What is the SMILES notation for dicyclohexyl-[(E)-1-phenoxyprop-1-enoxy]borane?
The canonical SMILES for dicyclohexyl-[(E)-1-phenoxyprop-1-enoxy]borane is C/C=C(\OB(C1CCCCC1)C1CCCCC1)Oc1ccccc1.
What is the InChIKey of dicyclohexyl-[(E)-1-phenoxyprop-1-enoxy]borane?
The InChIKey is WTANNGZNYDMJLL-SEJLVSSPSA-N. The full InChI is InChI=1S/C21H31BO2/c1-2-21(23-20-16-10-5-11-17-20)24-22(18-12-6-3-7-13-18)19-14-8-4-9-15-19/h2,5,10-11,16-19H,3-4,6-9,12-15H2,1H3/b21-2-.
What are the key properties of dicyclohexyl-[(E)-1-phenoxyprop-1-enoxy]borane?
dicyclohexyl-[(E)-1-phenoxyprop-1-enoxy]borane has a molecular weight of 326.29 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-[(E)-1-phenoxyprop-1-enoxy]borane is sourced from PubChem (CID 10471604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).