ethyl 2-(2-bromo-6-formylphenoxy)pentanoate

C14H17BrO4 — CID 83041566

IUPACethyl 2-(2-bromo-6-formylphenoxy)pentanoate
SMILESCCCC(Oc1c(Br)cccc1C=O)C(=O)OCC
InChIInChI=1S/C14H17BrO4/c1-3-6-12(14(17)18-4-2)19-13-10(9-16)7-5-8-11(13)15/h5,7-9,12H,3-4,6H2,1-2H3
InChIKeyQOJLBCGTHCJHRE-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.37
Rot. Bonds7

About ethyl 2-(2-bromo-6-formylphenoxy)pentanoate

ethyl 2-(2-bromo-6-formylphenoxy)pentanoate (PubChem CID 83041566) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is ethyl 2-(2-bromo-6-formylphenoxy)pentanoate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-6-formylphenoxy)pentanoate
PubChem CID83041566
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Nameethyl 2-(2-bromo-6-formylphenoxy)pentanoate
SMILESCCCC(Oc1c(Br)cccc1C=O)C(=O)OCC
InChIInChI=1S/C14H17BrO4/c1-3-6-12(14(17)18-4-2)19-13-10(9-16)7-5-8-11(13)15/h5,7-9,12H,3-4,6H2,1-2H3
InChIKeyQOJLBCGTHCJHRE-UHFFFAOYSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.37
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

ethyl 2-(4-bromo-2-formylphenoxy)pentanoate
CID 83041354
3-(2-bromo-6-formylphenoxy)butanamide
CID 123241390
ethyl (2R)-2-(3-formyl-2-methoxyphenoxy)propanoate
CID 95239892
ethyl 2-(3-chloro-2-formylphenoxy)pentanoate
CID 83041251
3-bromo-2-but-3-en-2-yloxybenzaldehyde
CID 62384153
3-bromo-2-butoxybenzaldehyde
CID 61390829
ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)butanoate
CID 112620595
2-(2-formyl-6-methylphenoxy)butanoic acid
CID 112611069
ethyl 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]pentanoate
CID 115960928
ethyl 2-fluoro-2-(2-formylphenoxy)acetate
CID 146450641
2-(2-bromo-6-formylphenoxy)-N-(2-methoxyethyl)propanamide
CID 61390814
ethyl 2-[2-(2-aminoethyl)-6-fluorophenoxy]pentanoate
CID 115957916

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-6-formylphenoxy)pentanoate?
The IUPAC name of ethyl 2-(2-bromo-6-formylphenoxy)pentanoate (CID 83041566) is ethyl 2-(2-bromo-6-formylphenoxy)pentanoate.
What is the SMILES notation for ethyl 2-(2-bromo-6-formylphenoxy)pentanoate?
The canonical SMILES for ethyl 2-(2-bromo-6-formylphenoxy)pentanoate is CCCC(Oc1c(Br)cccc1C=O)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-bromo-6-formylphenoxy)pentanoate?
The InChIKey is QOJLBCGTHCJHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-3-6-12(14(17)18-4-2)19-13-10(9-16)7-5-8-11(13)15/h5,7-9,12H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-(2-bromo-6-formylphenoxy)pentanoate?
ethyl 2-(2-bromo-6-formylphenoxy)pentanoate has a molecular weight of 329.19 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-6-formylphenoxy)pentanoate is sourced from PubChem (CID 83041566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).