4-bromo-2-methyl-1-propoxypentane

C9H19BrO — CID 79569585

IUPAC4-bromo-2-methyl-1-propoxypentane
SMILESCCCOCC(C)CC(C)Br
InChIInChI=1S/C9H19BrO/c1-4-5-11-7-8(2)6-9(3)10/h8-9H,4-7H2,1-3H3
InChIKeyRUZDDSDQVJVQFZ-UHFFFAOYSA-N
MW223.15 g/mol
LogP3.22
Rot. Bonds6

About 4-bromo-2-methyl-1-propoxypentane

4-bromo-2-methyl-1-propoxypentane (PubChem CID 79569585) has the molecular formula C9H19BrO and a molecular weight of 223.15 g/mol. Its IUPAC name is 4-bromo-2-methyl-1-propoxypentane.

Molecular Properties

Compound Name4-bromo-2-methyl-1-propoxypentane
PubChem CID79569585
Molecular FormulaC9H19BrO
Molecular Weight223.15 g/mol
Exact Mass222.06
IUPAC Name4-bromo-2-methyl-1-propoxypentane
SMILESCCCOCC(C)CC(C)Br
InChIInChI=1S/C9H19BrO/c1-4-5-11-7-8(2)6-9(3)10/h8-9H,4-7H2,1-3H3
InChIKeyRUZDDSDQVJVQFZ-UHFFFAOYSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 53.22
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

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CID 176549097
7-butoxy-6-methylhept-2-en-4-ol
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CID 59269514
CID 59269514
2,3,4-trimethyl-1-propoxypentane
CID 121286105
(2S)-5-butoxy-2,4-dimethylpentanal
CID 89205159
N-tert-butyl-2-methyl-3-(2-propoxyethoxy)propan-1-amine
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1-chloro-4-methyl-2-(propoxymethyl)pentane
CID 165446574
3-methyl-1-propoxypentan-2-amine
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-1-propoxypentane?
The IUPAC name of 4-bromo-2-methyl-1-propoxypentane (CID 79569585) is 4-bromo-2-methyl-1-propoxypentane.
What is the SMILES notation for 4-bromo-2-methyl-1-propoxypentane?
The canonical SMILES for 4-bromo-2-methyl-1-propoxypentane is CCCOCC(C)CC(C)Br.
What is the InChIKey of 4-bromo-2-methyl-1-propoxypentane?
The InChIKey is RUZDDSDQVJVQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrO/c1-4-5-11-7-8(2)6-9(3)10/h8-9H,4-7H2,1-3H3.
What are the key properties of 4-bromo-2-methyl-1-propoxypentane?
4-bromo-2-methyl-1-propoxypentane has a molecular weight of 223.15 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-1-propoxypentane is sourced from PubChem (CID 79569585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).