2-(3,4-dimethoxyphenyl)-4,6-diethyl-1,3,2-dioxaborinane

C15H23BO4 — CID 174112943

IUPAC2-(3,4-dimethoxyphenyl)-4,6-diethyl-1,3,2-dioxaborinane
SMILESCCC1CC(CC)OB(c2ccc(OC)c(OC)c2)O1
InChIInChI=1S/C15H23BO4/c1-5-12-10-13(6-2)20-16(19-12)11-7-8-14(17-3)15(9-11)18-4/h7-9,12-13H,5-6,10H2,1-4H3
InChIKeyUKLZMUCZACTOFV-UHFFFAOYSA-N
MW278.16 g/mol
LogP2.39
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-4,6-diethyl-1,3,2-dioxaborinane

2-(3,4-dimethoxyphenyl)-4,6-diethyl-1,3,2-dioxaborinane (PubChem CID 174112943) has the molecular formula C15H23BO4 and a molecular weight of 278.16 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4,6-diethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4,6-diethyl-1,3,2-dioxaborinane
PubChem CID174112943
Molecular FormulaC15H23BO4
Molecular Weight278.16 g/mol
Exact Mass278.17
IUPAC Name2-(3,4-dimethoxyphenyl)-4,6-diethyl-1,3,2-dioxaborinane
SMILESCCC1CC(CC)OB(c2ccc(OC)c(OC)c2)O1
InChIInChI=1S/C15H23BO4/c1-5-12-10-13(6-2)20-16(19-12)11-7-8-14(17-3)15(9-11)18-4/h7-9,12-13H,5-6,10H2,1-4H3
InChIKeyUKLZMUCZACTOFV-UHFFFAOYSA-N
XLogP2.39
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 52.39
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 2-(3,4-dimethoxyphenyl)-4,6-diethyl-1,3,2-dioxaborinane?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4,6-diethyl-1,3,2-dioxaborinane (CID 174112943) is 2-(3,4-dimethoxyphenyl)-4,6-diethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4,6-diethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4,6-diethyl-1,3,2-dioxaborinane is CCC1CC(CC)OB(c2ccc(OC)c(OC)c2)O1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4,6-diethyl-1,3,2-dioxaborinane?
The InChIKey is UKLZMUCZACTOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BO4/c1-5-12-10-13(6-2)20-16(19-12)11-7-8-14(17-3)15(9-11)18-4/h7-9,12-13H,5-6,10H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-4,6-diethyl-1,3,2-dioxaborinane?
2-(3,4-dimethoxyphenyl)-4,6-diethyl-1,3,2-dioxaborinane has a molecular weight of 278.16 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4,6-diethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 174112943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).