1-(3-bromopropoxy)-3-methylbutane

C8H17BrO — CID 43135435

IUPAC1-(3-bromopropoxy)-3-methylbutane
SMILESCC(C)CCOCCCBr
InChIInChI=1S/C8H17BrO/c1-8(2)4-7-10-6-3-5-9/h8H,3-7H2,1-2H3
InChIKeyKPBPQMKZZZKTOF-UHFFFAOYSA-N
MW209.13 g/mol
LogP2.83
Rot. Bonds6

About 1-(3-bromopropoxy)-3-methylbutane

1-(3-bromopropoxy)-3-methylbutane (PubChem CID 43135435) has the molecular formula C8H17BrO and a molecular weight of 209.13 g/mol. Its IUPAC name is 1-(3-bromopropoxy)-3-methylbutane.

Molecular Properties

Compound Name1-(3-bromopropoxy)-3-methylbutane
PubChem CID43135435
Molecular FormulaC8H17BrO
Molecular Weight209.13 g/mol
Exact Mass208.05
IUPAC Name1-(3-bromopropoxy)-3-methylbutane
SMILESCC(C)CCOCCCBr
InChIInChI=1S/C8H17BrO/c1-8(2)4-7-10-6-3-5-9/h8H,3-7H2,1-2H3
InChIKeyKPBPQMKZZZKTOF-UHFFFAOYSA-N
XLogP2.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Butane, 1-bromo-4-(1,1-dimethylethoxy)-
CID 638110
(2R)-1-bromo-3-(tert-butoxy)-2-methylpropane
CID 12923291
(2S)-1-bromo-3-(tert-butoxy)-2-methylpropane
CID 12923292
1-(2-Bromoethoxy)-3-methylbutane
CID 24688567
2-(Bromomethyl)-1-methoxy-3-methylbutane
CID 65011992
Ethyl alpha-bromoisobutylate
CID 88427072
1-Bromo-3-tert-butoxy-2-methylpropane
CID 12923290
1-Bromo-2-(4,4,4-trifluorobutoxymethyl)butane
CID 82788224
1-Bromo-4-butoxybutane
CID 13587422
3-Bromo-1-(3-bromo-2-methylbutoxy)-2-methylbutane
CID 19797590
1-Bromo-4-methoxy-2-methylbutane
CID 19979159
1-Bromo-1-(1-bromobutoxy)butane
CID 20474086

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropoxy)-3-methylbutane?
The IUPAC name of 1-(3-bromopropoxy)-3-methylbutane (CID 43135435) is 1-(3-bromopropoxy)-3-methylbutane.
What is the SMILES notation for 1-(3-bromopropoxy)-3-methylbutane?
The canonical SMILES for 1-(3-bromopropoxy)-3-methylbutane is CC(C)CCOCCCBr.
What is the InChIKey of 1-(3-bromopropoxy)-3-methylbutane?
The InChIKey is KPBPQMKZZZKTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrO/c1-8(2)4-7-10-6-3-5-9/h8H,3-7H2,1-2H3.
What are the key properties of 1-(3-bromopropoxy)-3-methylbutane?
1-(3-bromopropoxy)-3-methylbutane has a molecular weight of 209.13 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropoxy)-3-methylbutane is sourced from PubChem (CID 43135435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).