3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid

C11H17BrO4 — CID 20557314

IUPAC3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid
SMILESCC1(CCC(=O)O)OCC2(CBr)CCC1O2
InChIInChI=1S/C11H17BrO4/c1-10(4-3-9(13)14)8-2-5-11(6-12,16-8)7-15-10/h8H,2-7H2,1H3,(H,13,14)
InChIKeyXHWTWHOEFCWEOK-UHFFFAOYSA-N
MW293.16 g/mol
LogP1.95
Rot. Bonds4

About 3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid

3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid (PubChem CID 20557314) has the molecular formula C11H17BrO4 and a molecular weight of 293.16 g/mol. Its IUPAC name is 3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid
PubChem CID20557314
Molecular FormulaC11H17BrO4
Molecular Weight293.16 g/mol
Exact Mass292.03
IUPAC Name3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid
SMILESCC1(CCC(=O)O)OCC2(CBr)CCC1O2
InChIInChI=1S/C11H17BrO4/c1-10(4-3-9(13)14)8-2-5-11(6-12,16-8)7-15-10/h8H,2-7H2,1H3,(H,13,14)
InChIKeyXHWTWHOEFCWEOK-UHFFFAOYSA-N
XLogP1.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic 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-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid?
The IUPAC name of 3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid (CID 20557314) is 3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid is CC1(CCC(=O)O)OCC2(CBr)CCC1O2.
What is the InChIKey of 3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid?
The InChIKey is XHWTWHOEFCWEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrO4/c1-10(4-3-9(13)14)8-2-5-11(6-12,16-8)7-15-10/h8H,2-7H2,1H3,(H,13,14).
What are the key properties of 3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid?
3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid has a molecular weight of 293.16 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid is sourced from PubChem (CID 20557314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).