3-(1-bromoethyl)-1-(3-methoxypropoxy)-4-methylpentane

C12H25BrO2 — CID 103182533

IUPAC3-(1-bromoethyl)-1-(3-methoxypropoxy)-4-methylpentane
SMILESCOCCCOCCC(C(C)C)C(C)Br
InChIInChI=1S/C12H25BrO2/c1-10(2)12(11(3)13)6-9-15-8-5-7-14-4/h10-12H,5-9H2,1-4H3
InChIKeyVFMSONFUPBNMHW-UHFFFAOYSA-N
MW281.23 g/mol
LogP3.49
Rot. Bonds9

About 3-(1-bromoethyl)-1-(3-methoxypropoxy)-4-methylpentane

3-(1-bromoethyl)-1-(3-methoxypropoxy)-4-methylpentane (PubChem CID 103182533) has the molecular formula C12H25BrO2 and a molecular weight of 281.23 g/mol. Its IUPAC name is 3-(1-bromoethyl)-1-(3-methoxypropoxy)-4-methylpentane.

Molecular Properties

Compound Name3-(1-bromoethyl)-1-(3-methoxypropoxy)-4-methylpentane
PubChem CID103182533
Molecular FormulaC12H25BrO2
Molecular Weight281.23 g/mol
Exact Mass280.10
IUPAC Name3-(1-bromoethyl)-1-(3-methoxypropoxy)-4-methylpentane
SMILESCOCCCOCCC(C(C)C)C(C)Br
InChIInChI=1S/C12H25BrO2/c1-10(2)12(11(3)13)6-9-15-8-5-7-14-4/h10-12H,5-9H2,1-4H3
InChIKeyVFMSONFUPBNMHW-UHFFFAOYSA-N
XLogP3.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 53.49
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 3-(1-bromoethyl)-1-(3-methoxypropoxy)-4-methylpentane 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-(1-bromoethyl)-1-(3-methoxypropoxy)-4-methylpentane?
The IUPAC name of 3-(1-bromoethyl)-1-(3-methoxypropoxy)-4-methylpentane (CID 103182533) is 3-(1-bromoethyl)-1-(3-methoxypropoxy)-4-methylpentane.
What is the SMILES notation for 3-(1-bromoethyl)-1-(3-methoxypropoxy)-4-methylpentane?
The canonical SMILES for 3-(1-bromoethyl)-1-(3-methoxypropoxy)-4-methylpentane is COCCCOCCC(C(C)C)C(C)Br.
What is the InChIKey of 3-(1-bromoethyl)-1-(3-methoxypropoxy)-4-methylpentane?
The InChIKey is VFMSONFUPBNMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BrO2/c1-10(2)12(11(3)13)6-9-15-8-5-7-14-4/h10-12H,5-9H2,1-4H3.
What are the key properties of 3-(1-bromoethyl)-1-(3-methoxypropoxy)-4-methylpentane?
3-(1-bromoethyl)-1-(3-methoxypropoxy)-4-methylpentane has a molecular weight of 281.23 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromoethyl)-1-(3-methoxypropoxy)-4-methylpentane is sourced from PubChem (CID 103182533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).