(2R)-2-(2-acetyl-4-bromophenoxy)-4-methylpentanoic acid

C14H17BrO4 — CID 114284684

IUPAC(2R)-2-(2-acetyl-4-bromophenoxy)-4-methylpentanoic acid
SMILESCC(=O)c1cc(Br)ccc1O[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H17BrO4/c1-8(2)6-13(14(17)18)19-12-5-4-10(15)7-11(12)9(3)16/h4-5,7-8,13H,6H2,1-3H3,(H,17,18)/t13-/m1/s1
InChIKeyYNCGAECZRFFRDG-CYBMUJFWSA-N
MW329.19 g/mol
LogP3.53
Rot. Bonds6

About (2R)-2-(2-acetyl-4-bromophenoxy)-4-methylpentanoic acid

(2R)-2-(2-acetyl-4-bromophenoxy)-4-methylpentanoic acid (PubChem CID 114284684) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is (2R)-2-(2-acetyl-4-bromophenoxy)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-(2-acetyl-4-bromophenoxy)-4-methylpentanoic acid
PubChem CID114284684
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name(2R)-2-(2-acetyl-4-bromophenoxy)-4-methylpentanoic acid
SMILESCC(=O)c1cc(Br)ccc1O[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H17BrO4/c1-8(2)6-13(14(17)18)19-12-5-4-10(15)7-11(12)9(3)16/h4-5,7-8,13H,6H2,1-3H3,(H,17,18)/t13-/m1/s1
InChIKeyYNCGAECZRFFRDG-CYBMUJFWSA-N
XLogP3.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-propan-2-yloxyphenyl)ethanone
CID 60643994
ethyl 2-(2-acetyl-4-bromophenoxy)butanoate
CID 64661751
methyl (2S)-2-(2-acetyl-4-bromophenoxy)propanoate
CID 94158655
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
(2-acetyl-4-bromophenyl) ethyl carbonate
CID 53429860
2-(4-bromo-2,5-dichlorophenoxy)-4-methylpentanoic acid
CID 114282482
1-[5-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanone
CID 61059118
5-bromo-2-propan-2-yloxybenzamide
CID 17052192
1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone
CID 63988848
2-(2-acetyl-4-chlorophenoxy)pentanoic acid
CID 83040836
1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone
CID 64995105
1-[5-bromo-2-(4-bromophenoxy)phenyl]ethanone
CID 82966680

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-acetyl-4-bromophenoxy)-4-methylpentanoic acid?
The IUPAC name of (2R)-2-(2-acetyl-4-bromophenoxy)-4-methylpentanoic acid (CID 114284684) is (2R)-2-(2-acetyl-4-bromophenoxy)-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-(2-acetyl-4-bromophenoxy)-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-(2-acetyl-4-bromophenoxy)-4-methylpentanoic acid is CC(=O)c1cc(Br)ccc1O[C@H](CC(C)C)C(=O)O.
What is the InChIKey of (2R)-2-(2-acetyl-4-bromophenoxy)-4-methylpentanoic acid?
The InChIKey is YNCGAECZRFFRDG-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-8(2)6-13(14(17)18)19-12-5-4-10(15)7-11(12)9(3)16/h4-5,7-8,13H,6H2,1-3H3,(H,17,18)/t13-/m1/s1.
What are the key properties of (2R)-2-(2-acetyl-4-bromophenoxy)-4-methylpentanoic acid?
(2R)-2-(2-acetyl-4-bromophenoxy)-4-methylpentanoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-acetyl-4-bromophenoxy)-4-methylpentanoic acid is sourced from PubChem (CID 114284684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).