2-(4-ethylphenyl)-1,3,2-dioxaborepane

C12H17BO2 — CID 162770912

IUPAC2-(4-ethylphenyl)-1,3,2-dioxaborepane
SMILESCCc1ccc(B2OCCCCO2)cc1
InChIInChI=1S/C12H17BO2/c1-2-11-5-7-12(8-6-11)13-14-9-3-4-10-15-13/h5-8H,2-4,9-10H2,1H3
InChIKeyBUIPWOLXTHPBMO-UHFFFAOYSA-N
MW204.08 g/mol
LogP1.77
Rot. Bonds2

About 2-(4-ethylphenyl)-1,3,2-dioxaborepane

2-(4-ethylphenyl)-1,3,2-dioxaborepane (PubChem CID 162770912) has the molecular formula C12H17BO2 and a molecular weight of 204.08 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-1,3,2-dioxaborepane.

Molecular Properties

Compound Name2-(4-ethylphenyl)-1,3,2-dioxaborepane
PubChem CID162770912
Molecular FormulaC12H17BO2
Molecular Weight204.08 g/mol
Exact Mass204.13
IUPAC Name2-(4-ethylphenyl)-1,3,2-dioxaborepane
SMILESCCc1ccc(B2OCCCCO2)cc1
InChIInChI=1S/C12H17BO2/c1-2-11-5-7-12(8-6-11)13-14-9-3-4-10-15-13/h5-8H,2-4,9-10H2,1H3
InChIKeyBUIPWOLXTHPBMO-UHFFFAOYSA-N
XLogP1.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.08
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(4-ethylphenyl)-1,3,2-dioxaborepane?
The IUPAC name of 2-(4-ethylphenyl)-1,3,2-dioxaborepane (CID 162770912) is 2-(4-ethylphenyl)-1,3,2-dioxaborepane.
What is the SMILES notation for 2-(4-ethylphenyl)-1,3,2-dioxaborepane?
The canonical SMILES for 2-(4-ethylphenyl)-1,3,2-dioxaborepane is CCc1ccc(B2OCCCCO2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-1,3,2-dioxaborepane?
The InChIKey is BUIPWOLXTHPBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO2/c1-2-11-5-7-12(8-6-11)13-14-9-3-4-10-15-13/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 2-(4-ethylphenyl)-1,3,2-dioxaborepane?
2-(4-ethylphenyl)-1,3,2-dioxaborepane has a molecular weight of 204.08 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-1,3,2-dioxaborepane is sourced from PubChem (CID 162770912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).