(3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dienyl)boronic acid

C11H19BO6 — CID 72765938

IUPAC(3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dienyl)boronic acid
SMILESCOC(=O)C=C(OC)C(C)C(C=CB(O)O)OC
InChIInChI=1S/C11H19BO6/c1-8(9(16-2)5-6-12(14)15)10(17-3)7-11(13)18-4/h5-9,14-15H,1-4H3
InChIKeyLERDEEXSFQRBOY-UHFFFAOYSA-N
MW258.08 g/mol
LogP-0.09
Rot. Bonds7

About (3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dienyl)boronic acid

(3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dienyl)boronic acid (PubChem CID 72765938) has the molecular formula C11H19BO6 and a molecular weight of 258.08 g/mol. Its IUPAC name is (3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dienyl)boronic acid.

Molecular Properties

Compound Name(3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dienyl)boronic acid
PubChem CID72765938
Molecular FormulaC11H19BO6
Molecular Weight258.08 g/mol
Exact Mass258.13
IUPAC Name(3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dienyl)boronic acid
SMILESCOC(=O)C=C(OC)C(C)C(C=CB(O)O)OC
InChIInChI=1S/C11H19BO6/c1-8(9(16-2)5-6-12(14)15)10(17-3)7-11(13)18-4/h5-9,14-15H,1-4H3
InChIKeyLERDEEXSFQRBOY-UHFFFAOYSA-N
XLogP-0.09
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.08
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dienyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dienyl)boronic acid?
The IUPAC name of (3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dienyl)boronic acid (CID 72765938) is (3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dienyl)boronic acid.
What is the SMILES notation for (3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dienyl)boronic acid?
The canonical SMILES for (3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dienyl)boronic acid is COC(=O)C=C(OC)C(C)C(C=CB(O)O)OC.
What is the InChIKey of (3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dienyl)boronic acid?
The InChIKey is LERDEEXSFQRBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BO6/c1-8(9(16-2)5-6-12(14)15)10(17-3)7-11(13)18-4/h5-9,14-15H,1-4H3.
What are the key properties of (3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dienyl)boronic acid?
(3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dienyl)boronic acid has a molecular weight of 258.08 g/mol, XLogP of -0.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dienyl)boronic acid is sourced from PubChem (CID 72765938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).