2-[(2-bromophenoxy)methyl]-4-methylpentanoic acid

C13H17BrO3 — CID 117242120

IUPAC2-[(2-bromophenoxy)methyl]-4-methylpentanoic acid
SMILESCC(C)CC(COc1ccccc1Br)C(=O)O
InChIInChI=1S/C13H17BrO3/c1-9(2)7-10(13(15)16)8-17-12-6-4-3-5-11(12)14/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)
InChIKeyPPGODGZGTMXDDK-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.57
Rot. Bonds6

About 2-[(2-bromophenoxy)methyl]-4-methylpentanoic acid

2-[(2-bromophenoxy)methyl]-4-methylpentanoic acid (PubChem CID 117242120) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-[(2-bromophenoxy)methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-bromophenoxy)methyl]-4-methylpentanoic acid
PubChem CID117242120
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name2-[(2-bromophenoxy)methyl]-4-methylpentanoic acid
SMILESCC(C)CC(COc1ccccc1Br)C(=O)O
InChIInChI=1S/C13H17BrO3/c1-9(2)7-10(13(15)16)8-17-12-6-4-3-5-11(12)14/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)
InChIKeyPPGODGZGTMXDDK-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-bromophenoxy)methyl]-4-methoxybutanoic acid
CID 117237009
(2S)-1-(2-bromophenoxy)propan-2-ol
CID 106933011
2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride
CID 67084816
2-acetamido-3-(2-bromophenoxy)propanoic acid
CID 65442968
N-[1-(2-bromophenoxy)propan-2-yl]acetamide
CID 69419717
2-[(4-methoxyphenoxy)methyl]-4-methylpentanoic acid
CID 117242245
1-bromo-2-(2-chloropropoxy)benzene
CID 22752746
(2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid
CID 119361135
(2-bromophenyl) 3-methylbutanoate
CID 121271794
1-bromo-2-[(2S)-3-chloro-2-methylpropoxy]benzene
CID 86611005
2-benzyl-4-methylpentanoic acid
CID 15416243
2-(2-bromophenoxy)butanoic acid
CID 18786119

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenoxy)methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[(2-bromophenoxy)methyl]-4-methylpentanoic acid (CID 117242120) is 2-[(2-bromophenoxy)methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2-bromophenoxy)methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2-bromophenoxy)methyl]-4-methylpentanoic acid is CC(C)CC(COc1ccccc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromophenoxy)methyl]-4-methylpentanoic acid?
The InChIKey is PPGODGZGTMXDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-9(2)7-10(13(15)16)8-17-12-6-4-3-5-11(12)14/h3-6,9-10H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2-bromophenoxy)methyl]-4-methylpentanoic acid?
2-[(2-bromophenoxy)methyl]-4-methylpentanoic acid has a molecular weight of 301.18 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenoxy)methyl]-4-methylpentanoic acid is sourced from PubChem (CID 117242120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).