ethyl 3-(4-bromophenoxy)-2-methylbutanoate

C13H17BrO3 — CID 146594180

IUPACethyl 3-(4-bromophenoxy)-2-methylbutanoate
SMILESCCOC(=O)C(C)C(C)Oc1ccc(Br)cc1
InChIInChI=1S/C13H17BrO3/c1-4-16-13(15)9(2)10(3)17-12-7-5-11(14)6-8-12/h5-10H,4H2,1-3H3
InChIKeyHFGIRGPVYXKJMO-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.42
Rot. Bonds5

About ethyl 3-(4-bromophenoxy)-2-methylbutanoate

ethyl 3-(4-bromophenoxy)-2-methylbutanoate (PubChem CID 146594180) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is ethyl 3-(4-bromophenoxy)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenoxy)-2-methylbutanoate
PubChem CID146594180
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Nameethyl 3-(4-bromophenoxy)-2-methylbutanoate
SMILESCCOC(=O)C(C)C(C)Oc1ccc(Br)cc1
InChIInChI=1S/C13H17BrO3/c1-4-16-13(15)9(2)10(3)17-12-7-5-11(14)6-8-12/h5-10H,4H2,1-3H3
InChIKeyHFGIRGPVYXKJMO-UHFFFAOYSA-N
XLogP3.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 53269458
(2R)-2-(4-bromophenoxy)propanamide
CID 974910
methyl 2-amino-3-(4-bromophenoxy)butanoate
CID 86263225
ethyl (2S)-2-(6-bromonaphthalen-2-yl)oxypropanoate
CID 57054525
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
ethyl (2S)-2-(4-bromophenyl)-2-fluoroacetate
CID 125041350
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
ethyl (2S)-2-(4-bromophenoxy)-4-phenylbutanoate
CID 67031076
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-[2-(4-bromophenoxy)propanoyl-ethylamino]acetate
CID 61012258
[(2S)-2-(4-bromophenoxy)propyl]carbamic acid
CID 68731194
ethyl 2-(4-bromoanilino)-3-methylpentanoate
CID 61319158

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenoxy)-2-methylbutanoate?
The IUPAC name of ethyl 3-(4-bromophenoxy)-2-methylbutanoate (CID 146594180) is ethyl 3-(4-bromophenoxy)-2-methylbutanoate.
What is the SMILES notation for ethyl 3-(4-bromophenoxy)-2-methylbutanoate?
The canonical SMILES for ethyl 3-(4-bromophenoxy)-2-methylbutanoate is CCOC(=O)C(C)C(C)Oc1ccc(Br)cc1.
What is the InChIKey of ethyl 3-(4-bromophenoxy)-2-methylbutanoate?
The InChIKey is HFGIRGPVYXKJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-4-16-13(15)9(2)10(3)17-12-7-5-11(14)6-8-12/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 3-(4-bromophenoxy)-2-methylbutanoate?
ethyl 3-(4-bromophenoxy)-2-methylbutanoate has a molecular weight of 301.18 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenoxy)-2-methylbutanoate is sourced from PubChem (CID 146594180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).