2-[(3-bromophenyl)methyl]-4-methylpentanoic acid

C13H17BrO2 — CID 60794349

IUPAC2-[(3-bromophenyl)methyl]-4-methylpentanoic acid
SMILESCC(C)CC(Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H17BrO2/c1-9(2)6-11(13(15)16)7-10-4-3-5-12(14)8-10/h3-5,8-9,11H,6-7H2,1-2H3,(H,15,16)
InChIKeyITEGDFSRLXAEGQ-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.74
Rot. Bonds5

About 2-[(3-bromophenyl)methyl]-4-methylpentanoic acid

2-[(3-bromophenyl)methyl]-4-methylpentanoic acid (PubChem CID 60794349) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-4-methylpentanoic acid
PubChem CID60794349
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name2-[(3-bromophenyl)methyl]-4-methylpentanoic acid
SMILESCC(C)CC(Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H17BrO2/c1-9(2)6-11(13(15)16)7-10-4-3-5-12(14)8-10/h3-5,8-9,11H,6-7H2,1-2H3,(H,15,16)
InChIKeyITEGDFSRLXAEGQ-UHFFFAOYSA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[(3-bromophenyl)methyl]-4-methylpentanoic acid (CID 60794349) is 2-[(3-bromophenyl)methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-4-methylpentanoic acid is CC(C)CC(Cc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-4-methylpentanoic acid?
The InChIKey is ITEGDFSRLXAEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-9(2)6-11(13(15)16)7-10-4-3-5-12(14)8-10/h3-5,8-9,11H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3-bromophenyl)methyl]-4-methylpentanoic acid?
2-[(3-bromophenyl)methyl]-4-methylpentanoic acid has a molecular weight of 285.18 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-4-methylpentanoic acid is sourced from PubChem (CID 60794349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).