2-(3-bromopropoxy)butane

C7H15BrO — CID 60903324

IUPAC2-(3-bromopropoxy)butane
SMILESCCC(C)OCCCBr
InChIInChI=1S/C7H15BrO/c1-3-7(2)9-6-4-5-8/h7H,3-6H2,1-2H3
InChIKeyFZCMOCCMULVVGP-UHFFFAOYSA-N
MW195.10 g/mol
LogP2.59
Rot. Bonds5

About 2-(3-bromopropoxy)butane

2-(3-bromopropoxy)butane (PubChem CID 60903324) has the molecular formula C7H15BrO and a molecular weight of 195.10 g/mol. Its IUPAC name is 2-(3-bromopropoxy)butane.

Molecular Properties

Compound Name2-(3-bromopropoxy)butane
PubChem CID60903324
Molecular FormulaC7H15BrO
Molecular Weight195.10 g/mol
Exact Mass194.03
IUPAC Name2-(3-bromopropoxy)butane
SMILESCCC(C)OCCCBr
InChIInChI=1S/C7H15BrO/c1-3-7(2)9-6-4-5-8/h7H,3-6H2,1-2H3
InChIKeyFZCMOCCMULVVGP-UHFFFAOYSA-N
XLogP2.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.10
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropoxy)butane?
The IUPAC name of 2-(3-bromopropoxy)butane (CID 60903324) is 2-(3-bromopropoxy)butane.
What is the SMILES notation for 2-(3-bromopropoxy)butane?
The canonical SMILES for 2-(3-bromopropoxy)butane is CCC(C)OCCCBr.
What is the InChIKey of 2-(3-bromopropoxy)butane?
The InChIKey is FZCMOCCMULVVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrO/c1-3-7(2)9-6-4-5-8/h7H,3-6H2,1-2H3.
What are the key properties of 2-(3-bromopropoxy)butane?
2-(3-bromopropoxy)butane has a molecular weight of 195.10 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropoxy)butane is sourced from PubChem (CID 60903324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).