1-bromo-3,7-dimethyl-7-propoxyoctane

C13H27BrO — CID 13069680

IUPAC1-bromo-3,7-dimethyl-7-propoxyoctane
SMILESCCCOC(C)(C)CCCC(C)CCBr
InChIInChI=1S/C13H27BrO/c1-5-11-15-13(3,4)9-6-7-12(2)8-10-14/h12H,5-11H2,1-4H3
InChIKeyCGEONOFVMQRIEA-UHFFFAOYSA-N
MW279.26 g/mol
LogP4.78
Rot. Bonds9

About 1-bromo-3,7-dimethyl-7-propoxyoctane

1-bromo-3,7-dimethyl-7-propoxyoctane (PubChem CID 13069680) has the molecular formula C13H27BrO and a molecular weight of 279.26 g/mol. Its IUPAC name is 1-bromo-3,7-dimethyl-7-propoxyoctane.

Molecular Properties

Compound Name1-bromo-3,7-dimethyl-7-propoxyoctane
PubChem CID13069680
Molecular FormulaC13H27BrO
Molecular Weight279.26 g/mol
Exact Mass278.12
IUPAC Name1-bromo-3,7-dimethyl-7-propoxyoctane
SMILESCCCOC(C)(C)CCCC(C)CCBr
InChIInChI=1S/C13H27BrO/c1-5-11-15-13(3,4)9-6-7-12(2)8-10-14/h12H,5-11H2,1-4H3
InChIKeyCGEONOFVMQRIEA-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-3,7-dimethyl-7-propoxyoctane 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 1-bromo-3,7-dimethyl-7-propoxyoctane?
The IUPAC name of 1-bromo-3,7-dimethyl-7-propoxyoctane (CID 13069680) is 1-bromo-3,7-dimethyl-7-propoxyoctane.
What is the SMILES notation for 1-bromo-3,7-dimethyl-7-propoxyoctane?
The canonical SMILES for 1-bromo-3,7-dimethyl-7-propoxyoctane is CCCOC(C)(C)CCCC(C)CCBr.
What is the InChIKey of 1-bromo-3,7-dimethyl-7-propoxyoctane?
The InChIKey is CGEONOFVMQRIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BrO/c1-5-11-15-13(3,4)9-6-7-12(2)8-10-14/h12H,5-11H2,1-4H3.
What are the key properties of 1-bromo-3,7-dimethyl-7-propoxyoctane?
1-bromo-3,7-dimethyl-7-propoxyoctane has a molecular weight of 279.26 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,7-dimethyl-7-propoxyoctane is sourced from PubChem (CID 13069680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).