ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)butanoate

C14H17BrO4 — CID 112620595

IUPACethyl 2-(4-bromo-2-formyl-6-methylphenoxy)butanoate
SMILESCCOC(=O)C(CC)Oc1c(C)cc(Br)cc1C=O
InChIInChI=1S/C14H17BrO4/c1-4-12(14(17)18-5-2)19-13-9(3)6-11(15)7-10(13)8-16/h6-8,12H,4-5H2,1-3H3
InChIKeyHKBGVIRKPGMLEB-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.29
Rot. Bonds6

About ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)butanoate

ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)butanoate (PubChem CID 112620595) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)butanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-formyl-6-methylphenoxy)butanoate
PubChem CID112620595
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Nameethyl 2-(4-bromo-2-formyl-6-methylphenoxy)butanoate
SMILESCCOC(=O)C(CC)Oc1c(C)cc(Br)cc1C=O
InChIInChI=1S/C14H17BrO4/c1-4-12(14(17)18-5-2)19-13-9(3)6-11(15)7-10(13)8-16/h6-8,12H,4-5H2,1-3H3
InChIKeyHKBGVIRKPGMLEB-UHFFFAOYSA-N
XLogP3.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-formyl-6-methylphenoxy)butanamide
CID 112620734
ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate
CID 112620712
5-bromo-3-methyl-2-propan-2-yloxybenzaldehyde
CID 83901418
ethyl 2-[4-(ethylaminomethyl)-2,6-dimethylphenoxy]butanoate
CID 64668112
ethyl 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]pentanoate
CID 115960928
ethyl 2-(4-bromo-2-formylphenoxy)pentanoate
CID 83041354
ethyl (2R)-2-(2,6-dimethylphenoxy)butanoate
CID 125470264
2-(4-bromo-2-formyl-6-methylphenoxy)-N-butan-2-ylacetamide
CID 112620746
ethyl (2S)-2-(3-bromophenoxy)butanoate
CID 40628551
ethyl 2-(2-bromo-6-formylphenoxy)pentanoate
CID 83041566
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanamide
CID 115961741
ethyl 2-(2,4-dibromophenoxy)butanoate
CID 60730897

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)butanoate?
The IUPAC name of ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)butanoate (CID 112620595) is ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)butanoate.
What is the SMILES notation for ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)butanoate?
The canonical SMILES for ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)butanoate is CCOC(=O)C(CC)Oc1c(C)cc(Br)cc1C=O.
What is the InChIKey of ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)butanoate?
The InChIKey is HKBGVIRKPGMLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-4-12(14(17)18-5-2)19-13-9(3)6-11(15)7-10(13)8-16/h6-8,12H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)butanoate?
ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)butanoate has a molecular weight of 329.19 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)butanoate is sourced from PubChem (CID 112620595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).