ethyl 4-(7-bromo-1,3-benzodioxol-4-yl)-4-methyl-2-oxopentanoate

C15H17BrO5 — CID 69203791

IUPACethyl 4-(7-bromo-1,3-benzodioxol-4-yl)-4-methyl-2-oxopentanoate
SMILESCCOC(=O)C(=O)CC(C)(C)c1ccc(Br)c2c1OCO2
InChIInChI=1S/C15H17BrO5/c1-4-19-14(18)11(17)7-15(2,3)9-5-6-10(16)13-12(9)20-8-21-13/h5-6H,4,7-8H2,1-3H3
InChIKeyNGQWNAOMXVYKON-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.98
Rot. Bonds5

About ethyl 4-(7-bromo-1,3-benzodioxol-4-yl)-4-methyl-2-oxopentanoate

ethyl 4-(7-bromo-1,3-benzodioxol-4-yl)-4-methyl-2-oxopentanoate (PubChem CID 69203791) has the molecular formula C15H17BrO5 and a molecular weight of 357.20 g/mol. Its IUPAC name is ethyl 4-(7-bromo-1,3-benzodioxol-4-yl)-4-methyl-2-oxopentanoate.

Molecular Properties

Compound Nameethyl 4-(7-bromo-1,3-benzodioxol-4-yl)-4-methyl-2-oxopentanoate
PubChem CID69203791
Molecular FormulaC15H17BrO5
Molecular Weight357.20 g/mol
Exact Mass356.03
IUPAC Nameethyl 4-(7-bromo-1,3-benzodioxol-4-yl)-4-methyl-2-oxopentanoate
SMILESCCOC(=O)C(=O)CC(C)(C)c1ccc(Br)c2c1OCO2
InChIInChI=1S/C15H17BrO5/c1-4-19-14(18)11(17)7-15(2,3)9-5-6-10(16)13-12(9)20-8-21-13/h5-6H,4,7-8H2,1-3H3
InChIKeyNGQWNAOMXVYKON-UHFFFAOYSA-N
XLogP2.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-bromo-1,3-benzodioxole-4-carboxylate
CID 131589797
2-(7-methyl-1,3-benzodioxol-4-yl)propan-2-amine
CID 117283610
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-one
CID 117430234
[1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate
CID 68548890
diethyl (2S)-2-hydroxy-2-methyl-4-oxopentanedioate
CID 11630017
3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117352764
ethyl 3-(1,3-dioxol-4-yl)-2-oxopropanoate
CID 123706574
ethyl (Z)-3-(2-bromophenyl)-2-hydroxyprop-2-enoate
CID 67118147
2-amino-1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)ethanone
CID 84713144
ethyl (E)-3-(3-bromofuran-2-yl)-2-methylprop-2-enoate
CID 106885924
1-(7-bromo-1,3-benzodioxol-4-yl)-N-methoxymethanamine
CID 117403772
ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoate
CID 60796809

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7-bromo-1,3-benzodioxol-4-yl)-4-methyl-2-oxopentanoate?
The IUPAC name of ethyl 4-(7-bromo-1,3-benzodioxol-4-yl)-4-methyl-2-oxopentanoate (CID 69203791) is ethyl 4-(7-bromo-1,3-benzodioxol-4-yl)-4-methyl-2-oxopentanoate.
What is the SMILES notation for ethyl 4-(7-bromo-1,3-benzodioxol-4-yl)-4-methyl-2-oxopentanoate?
The canonical SMILES for ethyl 4-(7-bromo-1,3-benzodioxol-4-yl)-4-methyl-2-oxopentanoate is CCOC(=O)C(=O)CC(C)(C)c1ccc(Br)c2c1OCO2.
What is the InChIKey of ethyl 4-(7-bromo-1,3-benzodioxol-4-yl)-4-methyl-2-oxopentanoate?
The InChIKey is NGQWNAOMXVYKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO5/c1-4-19-14(18)11(17)7-15(2,3)9-5-6-10(16)13-12(9)20-8-21-13/h5-6H,4,7-8H2,1-3H3.
What are the key properties of ethyl 4-(7-bromo-1,3-benzodioxol-4-yl)-4-methyl-2-oxopentanoate?
ethyl 4-(7-bromo-1,3-benzodioxol-4-yl)-4-methyl-2-oxopentanoate has a molecular weight of 357.20 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7-bromo-1,3-benzodioxol-4-yl)-4-methyl-2-oxopentanoate is sourced from PubChem (CID 69203791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).