5-(2-bromophenoxy)-2,2-dimethylpentanoic acid

C13H17BrO3 — CID 65260015

IUPAC5-(2-bromophenoxy)-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCOc1ccccc1Br)C(=O)O
InChIInChI=1S/C13H17BrO3/c1-13(2,12(15)16)8-5-9-17-11-7-4-3-6-10(11)14/h3-4,6-7H,5,8-9H2,1-2H3,(H,15,16)
InChIKeyVDFCPICDBSFVSU-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.72
Rot. Bonds6

About 5-(2-bromophenoxy)-2,2-dimethylpentanoic acid

5-(2-bromophenoxy)-2,2-dimethylpentanoic acid (PubChem CID 65260015) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 5-(2-bromophenoxy)-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(2-bromophenoxy)-2,2-dimethylpentanoic acid
PubChem CID65260015
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name5-(2-bromophenoxy)-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCOc1ccccc1Br)C(=O)O
InChIInChI=1S/C13H17BrO3/c1-13(2,12(15)16)8-5-9-17-11-7-4-3-6-10(11)14/h3-4,6-7H,5,8-9H2,1-2H3,(H,15,16)
InChIKeyVDFCPICDBSFVSU-UHFFFAOYSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.72
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

5-(2-aminophenoxy)-2,2-dimethylpentanoic acid
CID 22155553
5-(4-bromo-2,5-dimethoxyphenoxy)-2,2-dimethylpentanoic acid
CID 146405826
1-bromo-2-(3,3-dimethylbutoxy)benzene
CID 63530273
2,2-dimethyl-4-(2-methylphenoxy)butanoic acid
CID 65248196
5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid
CID 83134209
7-(2-bromophenoxy)heptanoic acid
CID 39423766
2,2-dimethyl-4-(2-methylsulfanylphenoxy)butanoic acid
CID 65247827
4-(2-bromophenoxy)-1-phenylbutan-1-one
CID 60644532
5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 13050541
4-(2-bromophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062701
6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid
CID 106714386
ethyl 4-(2-bromophenoxy)butanoate
CID 15070114

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenoxy)-2,2-dimethylpentanoic acid?
The IUPAC name of 5-(2-bromophenoxy)-2,2-dimethylpentanoic acid (CID 65260015) is 5-(2-bromophenoxy)-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-(2-bromophenoxy)-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-(2-bromophenoxy)-2,2-dimethylpentanoic acid is CC(C)(CCCOc1ccccc1Br)C(=O)O.
What is the InChIKey of 5-(2-bromophenoxy)-2,2-dimethylpentanoic acid?
The InChIKey is VDFCPICDBSFVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-13(2,12(15)16)8-5-9-17-11-7-4-3-6-10(11)14/h3-4,6-7H,5,8-9H2,1-2H3,(H,15,16).
What are the key properties of 5-(2-bromophenoxy)-2,2-dimethylpentanoic acid?
5-(2-bromophenoxy)-2,2-dimethylpentanoic acid has a molecular weight of 301.18 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenoxy)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 65260015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).