2-[4-(1-bromocyclopropyl)butyl]-1,3-dioxolane

C10H17BrO2 — CID 67586589

IUPAC2-[4-(1-bromocyclopropyl)butyl]-1,3-dioxolane
SMILESBrC1(CCCCC2OCCO2)CC1
InChIInChI=1S/C10H17BrO2/c11-10(5-6-10)4-2-1-3-9-12-7-8-13-9/h9H,1-8H2
InChIKeySDRGEKQGWATTKF-UHFFFAOYSA-N
MW249.15 g/mol
LogP2.85
Rot. Bonds5

About 2-[4-(1-bromocyclopropyl)butyl]-1,3-dioxolane

2-[4-(1-bromocyclopropyl)butyl]-1,3-dioxolane (PubChem CID 67586589) has the molecular formula C10H17BrO2 and a molecular weight of 249.15 g/mol. Its IUPAC name is 2-[4-(1-bromocyclopropyl)butyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[4-(1-bromocyclopropyl)butyl]-1,3-dioxolane
PubChem CID67586589
Molecular FormulaC10H17BrO2
Molecular Weight249.15 g/mol
Exact Mass248.04
IUPAC Name2-[4-(1-bromocyclopropyl)butyl]-1,3-dioxolane
SMILESBrC1(CCCCC2OCCO2)CC1
InChIInChI=1S/C10H17BrO2/c11-10(5-6-10)4-2-1-3-9-12-7-8-13-9/h9H,1-8H2
InChIKeySDRGEKQGWATTKF-UHFFFAOYSA-N
XLogP2.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(1-bromocyclopropyl)butyl]-1,3-dioxolane 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 2-[4-(1-bromocyclopropyl)butyl]-1,3-dioxolane?
The IUPAC name of 2-[4-(1-bromocyclopropyl)butyl]-1,3-dioxolane (CID 67586589) is 2-[4-(1-bromocyclopropyl)butyl]-1,3-dioxolane.
What is the SMILES notation for 2-[4-(1-bromocyclopropyl)butyl]-1,3-dioxolane?
The canonical SMILES for 2-[4-(1-bromocyclopropyl)butyl]-1,3-dioxolane is BrC1(CCCCC2OCCO2)CC1.
What is the InChIKey of 2-[4-(1-bromocyclopropyl)butyl]-1,3-dioxolane?
The InChIKey is SDRGEKQGWATTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO2/c11-10(5-6-10)4-2-1-3-9-12-7-8-13-9/h9H,1-8H2.
What are the key properties of 2-[4-(1-bromocyclopropyl)butyl]-1,3-dioxolane?
2-[4-(1-bromocyclopropyl)butyl]-1,3-dioxolane has a molecular weight of 249.15 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-bromocyclopropyl)butyl]-1,3-dioxolane is sourced from PubChem (CID 67586589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).