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

C16H21BrO4 — CID 103974035

IUPAC2-[(4-bromophenyl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid
SMILESCCOC(=O)C(Cc1ccc(Br)cc1)(CC(C)C)C(=O)O
InChIInChI=1S/C16H21BrO4/c1-4-21-15(20)16(14(18)19,9-11(2)3)10-12-5-7-13(17)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyJCJRHSRBJZUTBS-UHFFFAOYSA-N
MW357.24 g/mol
LogP3.67
Rot. Bonds7

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

2-[(4-bromophenyl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid (PubChem CID 103974035) has the molecular formula C16H21BrO4 and a molecular weight of 357.24 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid
PubChem CID103974035
Molecular FormulaC16H21BrO4
Molecular Weight357.24 g/mol
Exact Mass356.06
IUPAC Name2-[(4-bromophenyl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid
SMILESCCOC(=O)C(Cc1ccc(Br)cc1)(CC(C)C)C(=O)O
InChIInChI=1S/C16H21BrO4/c1-4-21-15(20)16(14(18)19,9-11(2)3)10-12-5-7-13(17)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyJCJRHSRBJZUTBS-UHFFFAOYSA-N
XLogP3.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid (CID 103974035) is 2-[(4-bromophenyl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid is CCOC(=O)C(Cc1ccc(Br)cc1)(CC(C)C)C(=O)O.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid?
The InChIKey is JCJRHSRBJZUTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO4/c1-4-21-15(20)16(14(18)19,9-11(2)3)10-12-5-7-13(17)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H,18,19).
What are the key properties of 2-[(4-bromophenyl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid?
2-[(4-bromophenyl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid has a molecular weight of 357.24 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid is sourced from PubChem (CID 103974035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).