2-bromo-2-chloro-6-phenylmethoxyhexanoic acid

C13H16BrClO3 — CID 70458473

IUPAC2-bromo-2-chloro-6-phenylmethoxyhexanoic acid
SMILESO=C(O)C(Cl)(Br)CCCCOCc1ccccc1
InChIInChI=1S/C13H16BrClO3/c14-13(15,12(16)17)8-4-5-9-18-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,16,17)
InChIKeyUIDSRIPDQDFEFI-UHFFFAOYSA-N
MW335.62 g/mol
LogP3.79
Rot. Bonds8

About 2-bromo-2-chloro-6-phenylmethoxyhexanoic acid

2-bromo-2-chloro-6-phenylmethoxyhexanoic acid (PubChem CID 70458473) has the molecular formula C13H16BrClO3 and a molecular weight of 335.62 g/mol. Its IUPAC name is 2-bromo-2-chloro-6-phenylmethoxyhexanoic acid.

Molecular Properties

Compound Name2-bromo-2-chloro-6-phenylmethoxyhexanoic acid
PubChem CID70458473
Molecular FormulaC13H16BrClO3
Molecular Weight335.62 g/mol
Exact Mass334.00
IUPAC Name2-bromo-2-chloro-6-phenylmethoxyhexanoic acid
SMILESO=C(O)C(Cl)(Br)CCCCOCc1ccccc1
InChIInChI=1S/C13H16BrClO3/c14-13(15,12(16)17)8-4-5-9-18-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,16,17)
InChIKeyUIDSRIPDQDFEFI-UHFFFAOYSA-N
XLogP3.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.62
LogP ≤ 53.79
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-5-[(2-methylphenyl)methoxy]pentanoic acid
CID 70458740
2-methyl-6-phenylmethoxyhexan-2-ol
CID 130681536
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
acetic acid;5-phenylmethoxypentan-1-ol
CID 71441282
chloro 4-phenylmethoxybutanoate
CID 143253301
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
acetic acid;butoxymethylbenzene
CID 139463153

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-chloro-6-phenylmethoxyhexanoic acid?
The IUPAC name of 2-bromo-2-chloro-6-phenylmethoxyhexanoic acid (CID 70458473) is 2-bromo-2-chloro-6-phenylmethoxyhexanoic acid.
What is the SMILES notation for 2-bromo-2-chloro-6-phenylmethoxyhexanoic acid?
The canonical SMILES for 2-bromo-2-chloro-6-phenylmethoxyhexanoic acid is O=C(O)C(Cl)(Br)CCCCOCc1ccccc1.
What is the InChIKey of 2-bromo-2-chloro-6-phenylmethoxyhexanoic acid?
The InChIKey is UIDSRIPDQDFEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO3/c14-13(15,12(16)17)8-4-5-9-18-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,16,17).
What are the key properties of 2-bromo-2-chloro-6-phenylmethoxyhexanoic acid?
2-bromo-2-chloro-6-phenylmethoxyhexanoic acid has a molecular weight of 335.62 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-chloro-6-phenylmethoxyhexanoic acid is sourced from PubChem (CID 70458473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).