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

C13H16BrClO3 — CID 70458740

IUPAC2-bromo-2-chloro-5-[(2-methylphenyl)methoxy]pentanoic acid
SMILESCc1ccccc1COCCCC(Cl)(Br)C(=O)O
InChIInChI=1S/C13H16BrClO3/c1-10-5-2-3-6-11(10)9-18-8-4-7-13(14,15)12(16)17/h2-3,5-6H,4,7-9H2,1H3,(H,16,17)
InChIKeyHEXPMGFWJGJYMB-UHFFFAOYSA-N
MW335.62 g/mol
LogP3.71
Rot. Bonds7

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

2-bromo-2-chloro-5-[(2-methylphenyl)methoxy]pentanoic acid (PubChem CID 70458740) has the molecular formula C13H16BrClO3 and a molecular weight of 335.62 g/mol. Its IUPAC name is 2-bromo-2-chloro-5-[(2-methylphenyl)methoxy]pentanoic acid.

Molecular Properties

Compound Name2-bromo-2-chloro-5-[(2-methylphenyl)methoxy]pentanoic acid
PubChem CID70458740
Molecular FormulaC13H16BrClO3
Molecular Weight335.62 g/mol
Exact Mass334.00
IUPAC Name2-bromo-2-chloro-5-[(2-methylphenyl)methoxy]pentanoic acid
SMILESCc1ccccc1COCCCC(Cl)(Br)C(=O)O
InChIInChI=1S/C13H16BrClO3/c1-10-5-2-3-6-11(10)9-18-8-4-7-13(14,15)12(16)17/h2-3,5-6H,4,7-9H2,1H3,(H,16,17)
InChIKeyHEXPMGFWJGJYMB-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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Related Compounds

2-bromo-2-chloro-5-phenylmethoxypentanoic acid
CID 70458107
2-bromo-2-chloro-5-[(4-methylphenyl)methoxy]pentanoic acid
CID 70459180
2-bromo-2-chloro-6-phenylmethoxyhexanoic acid
CID 70458473
2-(4-hydroxyphenoxy)-2-methyl-4-[(2-methylphenyl)methoxy]butanoic acid
CID 70410020
2-(3-hydroxypropoxymethyl)-6-methylbenzoic acid
CID 68592642
4-[2-[(2-methylphenyl)methoxy]ethoxy]benzoic acid
CID 143158497
ethane;1-methyl-2-(propoxymethyl)benzene
CID 144908346
(2-methylphenyl)methyl 5-amino-4-oxopentanoate;2,2,2-trichloroacetic acid
CID 130277258
4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid
CID 114103815
[1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
CID 42626092
2-(2-methylphenyl)acetic acid
CID 67440217
2-methyl-6-[3-[(2-phenyl-1,3-oxazol-5-yl)methoxy]propoxymethyl]benzoic acid
CID 20597862

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-chloro-5-[(2-methylphenyl)methoxy]pentanoic acid?
The IUPAC name of 2-bromo-2-chloro-5-[(2-methylphenyl)methoxy]pentanoic acid (CID 70458740) is 2-bromo-2-chloro-5-[(2-methylphenyl)methoxy]pentanoic acid.
What is the SMILES notation for 2-bromo-2-chloro-5-[(2-methylphenyl)methoxy]pentanoic acid?
The canonical SMILES for 2-bromo-2-chloro-5-[(2-methylphenyl)methoxy]pentanoic acid is Cc1ccccc1COCCCC(Cl)(Br)C(=O)O.
What is the InChIKey of 2-bromo-2-chloro-5-[(2-methylphenyl)methoxy]pentanoic acid?
The InChIKey is HEXPMGFWJGJYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO3/c1-10-5-2-3-6-11(10)9-18-8-4-7-13(14,15)12(16)17/h2-3,5-6H,4,7-9H2,1H3,(H,16,17).
What are the key properties of 2-bromo-2-chloro-5-[(2-methylphenyl)methoxy]pentanoic acid?
2-bromo-2-chloro-5-[(2-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-[(2-methylphenyl)methoxy]pentanoic acid is sourced from PubChem (CID 70458740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).