(4-cyclooctyl-4-methyl-6-phenyl-1,3,2-dioxaborinin-2-yl) acetate

C20H27BO4 — CID 100936935

IUPAC(4-cyclooctyl-4-methyl-6-phenyl-1,3,2-dioxaborinin-2-yl) acetate
SMILESCC(=O)OB1OC(c2ccccc2)=CC(C)(C2CCCCCCC2)O1
InChIInChI=1S/C20H27BO4/c1-16(22)23-21-24-19(17-11-7-6-8-12-17)15-20(2,25-21)18-13-9-4-3-5-10-14-18/h6-8,11-12,15,18H,3-5,9-10,13-14H2,1-2H3
InChIKeyNACHIQHRPMBVGP-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.74
Rot. Bonds3

About (4-cyclooctyl-4-methyl-6-phenyl-1,3,2-dioxaborinin-2-yl) acetate

(4-cyclooctyl-4-methyl-6-phenyl-1,3,2-dioxaborinin-2-yl) acetate (PubChem CID 100936935) has the molecular formula C20H27BO4 and a molecular weight of 342.24 g/mol. Its IUPAC name is (4-cyclooctyl-4-methyl-6-phenyl-1,3,2-dioxaborinin-2-yl) acetate.

Molecular Properties

Compound Name(4-cyclooctyl-4-methyl-6-phenyl-1,3,2-dioxaborinin-2-yl) acetate
PubChem CID100936935
Molecular FormulaC20H27BO4
Molecular Weight342.24 g/mol
Exact Mass342.20
IUPAC Name(4-cyclooctyl-4-methyl-6-phenyl-1,3,2-dioxaborinin-2-yl) acetate
SMILESCC(=O)OB1OC(c2ccccc2)=CC(C)(C2CCCCCCC2)O1
InChIInChI=1S/C20H27BO4/c1-16(22)23-21-24-19(17-11-7-6-8-12-17)15-20(2,25-21)18-13-9-4-3-5-10-14-18/h6-8,11-12,15,18H,3-5,9-10,13-14H2,1-2H3
InChIKeyNACHIQHRPMBVGP-UHFFFAOYSA-N
XLogP4.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4-cyclooctyl-4-methyl-6-phenyl-1,3,2-dioxaborinin-2-yl) acetate?
The IUPAC name of (4-cyclooctyl-4-methyl-6-phenyl-1,3,2-dioxaborinin-2-yl) acetate (CID 100936935) is (4-cyclooctyl-4-methyl-6-phenyl-1,3,2-dioxaborinin-2-yl) acetate.
What is the SMILES notation for (4-cyclooctyl-4-methyl-6-phenyl-1,3,2-dioxaborinin-2-yl) acetate?
The canonical SMILES for (4-cyclooctyl-4-methyl-6-phenyl-1,3,2-dioxaborinin-2-yl) acetate is CC(=O)OB1OC(c2ccccc2)=CC(C)(C2CCCCCCC2)O1.
What is the InChIKey of (4-cyclooctyl-4-methyl-6-phenyl-1,3,2-dioxaborinin-2-yl) acetate?
The InChIKey is NACHIQHRPMBVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BO4/c1-16(22)23-21-24-19(17-11-7-6-8-12-17)15-20(2,25-21)18-13-9-4-3-5-10-14-18/h6-8,11-12,15,18H,3-5,9-10,13-14H2,1-2H3.
What are the key properties of (4-cyclooctyl-4-methyl-6-phenyl-1,3,2-dioxaborinin-2-yl) acetate?
(4-cyclooctyl-4-methyl-6-phenyl-1,3,2-dioxaborinin-2-yl) acetate has a molecular weight of 342.24 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclooctyl-4-methyl-6-phenyl-1,3,2-dioxaborinin-2-yl) acetate is sourced from PubChem (CID 100936935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).