2-(5-bromopentoxy)propanoic acid

C8H15BrO3 — CID 54133516

IUPAC2-(5-bromopentoxy)propanoic acid
SMILESCC(OCCCCCBr)C(=O)O
InChIInChI=1S/C8H15BrO3/c1-7(8(10)11)12-6-4-2-3-5-9/h7H,2-6H2,1H3,(H,10,11)
InChIKeyNWAOSTSNSYQXSC-UHFFFAOYSA-N
MW239.11 g/mol
LogP2.04
Rot. Bonds7

About 2-(5-bromopentoxy)propanoic acid

2-(5-bromopentoxy)propanoic acid (PubChem CID 54133516) has the molecular formula C8H15BrO3 and a molecular weight of 239.11 g/mol. Its IUPAC name is 2-(5-bromopentoxy)propanoic acid.

Molecular Properties

Compound Name2-(5-bromopentoxy)propanoic acid
PubChem CID54133516
Molecular FormulaC8H15BrO3
Molecular Weight239.11 g/mol
Exact Mass238.02
IUPAC Name2-(5-bromopentoxy)propanoic acid
SMILESCC(OCCCCCBr)C(=O)O
InChIInChI=1S/C8H15BrO3/c1-7(8(10)11)12-6-4-2-3-5-9/h7H,2-6H2,1H3,(H,10,11)
InChIKeyNWAOSTSNSYQXSC-UHFFFAOYSA-N
XLogP2.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(5-bromopentoxy)propanoic acid?
The IUPAC name of 2-(5-bromopentoxy)propanoic acid (CID 54133516) is 2-(5-bromopentoxy)propanoic acid.
What is the SMILES notation for 2-(5-bromopentoxy)propanoic acid?
The canonical SMILES for 2-(5-bromopentoxy)propanoic acid is CC(OCCCCCBr)C(=O)O.
What is the InChIKey of 2-(5-bromopentoxy)propanoic acid?
The InChIKey is NWAOSTSNSYQXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO3/c1-7(8(10)11)12-6-4-2-3-5-9/h7H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-(5-bromopentoxy)propanoic acid?
2-(5-bromopentoxy)propanoic acid has a molecular weight of 239.11 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopentoxy)propanoic acid is sourced from PubChem (CID 54133516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).