2-bromo-2-chloro-5-[(4-methylphenyl)methoxy]pentanoic acid

C13H16BrClO3 — CID 70459180

IUPAC2-bromo-2-chloro-5-[(4-methylphenyl)methoxy]pentanoic acid
SMILESCc1ccc(COCCCC(Cl)(Br)C(=O)O)cc1
InChIInChI=1S/C13H16BrClO3/c1-10-3-5-11(6-4-10)9-18-8-2-7-13(14,15)12(16)17/h3-6H,2,7-9H2,1H3,(H,16,17)
InChIKeyRUGHNNJXMHHWAB-UHFFFAOYSA-N
MW335.62 g/mol
LogP3.71
Rot. Bonds7

About 2-bromo-2-chloro-5-[(4-methylphenyl)methoxy]pentanoic acid

2-bromo-2-chloro-5-[(4-methylphenyl)methoxy]pentanoic acid (PubChem CID 70459180) has the molecular formula C13H16BrClO3 and a molecular weight of 335.62 g/mol. Its IUPAC name is 2-bromo-2-chloro-5-[(4-methylphenyl)methoxy]pentanoic acid.

Molecular Properties

Compound Name2-bromo-2-chloro-5-[(4-methylphenyl)methoxy]pentanoic acid
PubChem CID70459180
Molecular FormulaC13H16BrClO3
Molecular Weight335.62 g/mol
Exact Mass334.00
IUPAC Name2-bromo-2-chloro-5-[(4-methylphenyl)methoxy]pentanoic acid
SMILESCc1ccc(COCCCC(Cl)(Br)C(=O)O)cc1
InChIInChI=1S/C13H16BrClO3/c1-10-3-5-11(6-4-10)9-18-8-2-7-13(14,15)12(16)17/h3-6H,2,7-9H2,1H3,(H,16,17)
InChIKeyRUGHNNJXMHHWAB-UHFFFAOYSA-N
XLogP3.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.62
LogP ≤ 53.71
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-bromo-2-chloro-5-[(4-methylphenyl)methoxy]pentanoic acid?
The IUPAC name of 2-bromo-2-chloro-5-[(4-methylphenyl)methoxy]pentanoic acid (CID 70459180) is 2-bromo-2-chloro-5-[(4-methylphenyl)methoxy]pentanoic acid.
What is the SMILES notation for 2-bromo-2-chloro-5-[(4-methylphenyl)methoxy]pentanoic acid?
The canonical SMILES for 2-bromo-2-chloro-5-[(4-methylphenyl)methoxy]pentanoic acid is Cc1ccc(COCCCC(Cl)(Br)C(=O)O)cc1.
What is the InChIKey of 2-bromo-2-chloro-5-[(4-methylphenyl)methoxy]pentanoic acid?
The InChIKey is RUGHNNJXMHHWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO3/c1-10-3-5-11(6-4-10)9-18-8-2-7-13(14,15)12(16)17/h3-6H,2,7-9H2,1H3,(H,16,17).
What are the key properties of 2-bromo-2-chloro-5-[(4-methylphenyl)methoxy]pentanoic acid?
2-bromo-2-chloro-5-[(4-methylphenyl)methoxy]pentanoic acid has a molecular weight of 335.62 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-chloro-5-[(4-methylphenyl)methoxy]pentanoic acid is sourced from PubChem (CID 70459180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).