ethyl 4-[4-(bromomethyl)phenyl]-2-methylbutanoate

C14H19BrO2 — CID 67584068

IUPACethyl 4-[4-(bromomethyl)phenyl]-2-methylbutanoate
SMILESCCOC(=O)C(C)CCc1ccc(CBr)cc1
InChIInChI=1S/C14H19BrO2/c1-3-17-14(16)11(2)4-5-12-6-8-13(10-15)9-7-12/h6-9,11H,3-5,10H2,1-2H3
InChIKeyKBPKNEIIFBUBSE-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.71
Rot. Bonds6

About ethyl 4-[4-(bromomethyl)phenyl]-2-methylbutanoate

ethyl 4-[4-(bromomethyl)phenyl]-2-methylbutanoate (PubChem CID 67584068) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is ethyl 4-[4-(bromomethyl)phenyl]-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(bromomethyl)phenyl]-2-methylbutanoate
PubChem CID67584068
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Nameethyl 4-[4-(bromomethyl)phenyl]-2-methylbutanoate
SMILESCCOC(=O)C(C)CCc1ccc(CBr)cc1
InChIInChI=1S/C14H19BrO2/c1-3-17-14(16)11(2)4-5-12-6-8-13(10-15)9-7-12/h6-9,11H,3-5,10H2,1-2H3
InChIKeyKBPKNEIIFBUBSE-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-ethoxy-2-oxopropyl) 2-methyl-4-(4-methylphenyl)butanoate
CID 170220893
[3-[2-methyl-4-(4-methylphenyl)butanoyl]oxy-2-oxopropyl] 2-methyl-4-(4-methylphenyl)butanoate
CID 168884695
ethyl 2-bromo-2-[4-(bromomethyl)phenyl]acetate
CID 171340266
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
N-[4-(bromomethyl)phenyl]-2-methylpentanamide
CID 114310848
ethyl (2S)-3-bromo-2-methylpropanoate
CID 12730420
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
ethyl 4-(3-hydroxybutyl)benzoate
CID 71663434
ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate
CID 101370684
ethyl 2-hydroxy-5-(4-methoxyphenyl)-3-methylpentanoate
CID 66289830
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
ethyl (2R)-2-hydroxy-4-(4-methoxyphenyl)butanoate
CID 102317664

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(bromomethyl)phenyl]-2-methylbutanoate?
The IUPAC name of ethyl 4-[4-(bromomethyl)phenyl]-2-methylbutanoate (CID 67584068) is ethyl 4-[4-(bromomethyl)phenyl]-2-methylbutanoate.
What is the SMILES notation for ethyl 4-[4-(bromomethyl)phenyl]-2-methylbutanoate?
The canonical SMILES for ethyl 4-[4-(bromomethyl)phenyl]-2-methylbutanoate is CCOC(=O)C(C)CCc1ccc(CBr)cc1.
What is the InChIKey of ethyl 4-[4-(bromomethyl)phenyl]-2-methylbutanoate?
The InChIKey is KBPKNEIIFBUBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-3-17-14(16)11(2)4-5-12-6-8-13(10-15)9-7-12/h6-9,11H,3-5,10H2,1-2H3.
What are the key properties of ethyl 4-[4-(bromomethyl)phenyl]-2-methylbutanoate?
ethyl 4-[4-(bromomethyl)phenyl]-2-methylbutanoate has a molecular weight of 299.21 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(bromomethyl)phenyl]-2-methylbutanoate is sourced from PubChem (CID 67584068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).