7-(2-bromophenoxy)heptanoic acid

C13H17BrO3 — CID 39423766

IUPAC7-(2-bromophenoxy)heptanoic acid
SMILESO=C(O)CCCCCCOc1ccccc1Br
InChIInChI=1S/C13H17BrO3/c14-11-7-4-5-8-12(11)17-10-6-2-1-3-9-13(15)16/h4-5,7-8H,1-3,6,9-10H2,(H,15,16)
InChIKeyPERIDNRYYAJARD-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.86
Rot. Bonds8

About 7-(2-bromophenoxy)heptanoic acid

7-(2-bromophenoxy)heptanoic acid (PubChem CID 39423766) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 7-(2-bromophenoxy)heptanoic acid.

Molecular Properties

Compound Name7-(2-bromophenoxy)heptanoic acid
PubChem CID39423766
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name7-(2-bromophenoxy)heptanoic acid
SMILESO=C(O)CCCCCCOc1ccccc1Br
InChIInChI=1S/C13H17BrO3/c14-11-7-4-5-8-12(11)17-10-6-2-1-3-9-13(15)16/h4-5,7-8H,1-3,6,9-10H2,(H,15,16)
InChIKeyPERIDNRYYAJARD-UHFFFAOYSA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
11-(2-methoxyphenoxy)undecanoic acid
CID 54541327
7-(2-methylphenoxy)heptanoic acid
CID 92930643
4-(2-bromophenoxy)-1-phenylbutan-1-one
CID 60644532
1-bromo-2-(4-phenoxybutoxy)benzene
CID 54285155
9-phenoxynonanoic acid
CID 15887638
5-(2-ethylphenoxy)pentanoic acid
CID 43351498
6-[2-(5-carboxypentoxy)anilino]hexanoic acid
CID 69475364
12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid
CID 18796099
12-[2-(3-carboxypropylsulfonyl)phenoxy]dodecanoic acid
CID 18795848
ethyl 4-(2-bromophenoxy)butanoate
CID 15070114
5-(2-bromophenoxy)-2,2-dimethylpentanoic acid
CID 65260015

Frequently Asked Questions

What is the IUPAC name of 7-(2-bromophenoxy)heptanoic acid?
The IUPAC name of 7-(2-bromophenoxy)heptanoic acid (CID 39423766) is 7-(2-bromophenoxy)heptanoic acid.
What is the SMILES notation for 7-(2-bromophenoxy)heptanoic acid?
The canonical SMILES for 7-(2-bromophenoxy)heptanoic acid is O=C(O)CCCCCCOc1ccccc1Br.
What is the InChIKey of 7-(2-bromophenoxy)heptanoic acid?
The InChIKey is PERIDNRYYAJARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c14-11-7-4-5-8-12(11)17-10-6-2-1-3-9-13(15)16/h4-5,7-8H,1-3,6,9-10H2,(H,15,16).
What are the key properties of 7-(2-bromophenoxy)heptanoic acid?
7-(2-bromophenoxy)heptanoic acid has a molecular weight of 301.18 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromophenoxy)heptanoic acid is sourced from PubChem (CID 39423766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).