phenyl 3-bromo-2-methylpentanoate

C12H15BrO2 — CID 151877652

IUPACphenyl 3-bromo-2-methylpentanoate
SMILESCCC(Br)C(C)C(=O)Oc1ccccc1
InChIInChI=1S/C12H15BrO2/c1-3-11(13)9(2)12(14)15-10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3
InChIKeySOAGGSKWBOEOGK-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.40
Rot. Bonds4

About phenyl 3-bromo-2-methylpentanoate

phenyl 3-bromo-2-methylpentanoate (PubChem CID 151877652) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is phenyl 3-bromo-2-methylpentanoate.

Molecular Properties

Compound Namephenyl 3-bromo-2-methylpentanoate
PubChem CID151877652
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Namephenyl 3-bromo-2-methylpentanoate
SMILESCCC(Br)C(C)C(=O)Oc1ccccc1
InChIInChI=1S/C12H15BrO2/c1-3-11(13)9(2)12(14)15-10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3
InChIKeySOAGGSKWBOEOGK-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-bromo-3-methylbutanoate
CID 11832060
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10978067
phenyl 2-(aminomethyl)butanoate
CID 174556274
phenyl 2-ethyl-4-hydroxypentanoate
CID 174662831
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
phenyl 2-bromo-2-chloroacetate
CID 174609883
phenyl propanoate
CID 161258381
formaldehyde;bis(phenyl 2-phenylbutanoate)
CID 174580951
phenyl 2-butan-2-yl-4,4-dimethylpentanoate
CID 123763642
phenyl 2-hydroxy-3-methylbutanoate
CID 21199267
phenyl (2S)-2-methoxypropanoate
CID 12621314

Frequently Asked Questions

What is the IUPAC name of phenyl 3-bromo-2-methylpentanoate?
The IUPAC name of phenyl 3-bromo-2-methylpentanoate (CID 151877652) is phenyl 3-bromo-2-methylpentanoate.
What is the SMILES notation for phenyl 3-bromo-2-methylpentanoate?
The canonical SMILES for phenyl 3-bromo-2-methylpentanoate is CCC(Br)C(C)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-bromo-2-methylpentanoate?
The InChIKey is SOAGGSKWBOEOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-3-11(13)9(2)12(14)15-10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3.
What are the key properties of phenyl 3-bromo-2-methylpentanoate?
phenyl 3-bromo-2-methylpentanoate has a molecular weight of 271.15 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-bromo-2-methylpentanoate is sourced from PubChem (CID 151877652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).