1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]hexan-1-one

C17H25BO3 — CID 25258886

IUPAC1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]hexan-1-one
SMILESCCCCCC(=O)c1ccc(B2OCC(C)(C)CO2)cc1
InChIInChI=1S/C17H25BO3/c1-4-5-6-7-16(19)14-8-10-15(11-9-14)18-20-12-17(2,3)13-21-18/h8-11H,4-7,12-13H2,1-3H3
InChIKeyPFILTYOHLQTOKS-UHFFFAOYSA-N
MW288.20 g/mol
LogP3.22
Rot. Bonds6

About 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]hexan-1-one

1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]hexan-1-one (PubChem CID 25258886) has the molecular formula C17H25BO3 and a molecular weight of 288.20 g/mol. Its IUPAC name is 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]hexan-1-one.

Molecular Properties

Compound Name1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]hexan-1-one
PubChem CID25258886
Molecular FormulaC17H25BO3
Molecular Weight288.20 g/mol
Exact Mass288.19
IUPAC Name1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]hexan-1-one
SMILESCCCCCC(=O)c1ccc(B2OCC(C)(C)CO2)cc1
InChIInChI=1S/C17H25BO3/c1-4-5-6-7-16(19)14-8-10-15(11-9-14)18-20-12-17(2,3)13-21-18/h8-11H,4-7,12-13H2,1-3H3
InChIKeyPFILTYOHLQTOKS-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]hexan-1-one?
The IUPAC name of 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]hexan-1-one (CID 25258886) is 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]hexan-1-one.
What is the SMILES notation for 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]hexan-1-one?
The canonical SMILES for 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]hexan-1-one is CCCCCC(=O)c1ccc(B2OCC(C)(C)CO2)cc1.
What is the InChIKey of 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]hexan-1-one?
The InChIKey is PFILTYOHLQTOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO3/c1-4-5-6-7-16(19)14-8-10-15(11-9-14)18-20-12-17(2,3)13-21-18/h8-11H,4-7,12-13H2,1-3H3.
What are the key properties of 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]hexan-1-one?
1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]hexan-1-one has a molecular weight of 288.20 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]hexan-1-one is sourced from PubChem (CID 25258886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).