ethyl 2-acetyl-5-bromo-2-methylpentanoate

C10H17BrO3 — CID 14667308

IUPACethyl 2-acetyl-5-bromo-2-methylpentanoate
SMILESCCOC(=O)C(C)(CCCBr)C(C)=O
InChIInChI=1S/C10H17BrO3/c1-4-14-9(13)10(3,8(2)12)6-5-7-11/h4-7H2,1-3H3
InChIKeyAMZAWJPNOCJNBU-UHFFFAOYSA-N
MW265.15 g/mol
LogP2.32
Rot. Bonds6

About ethyl 2-acetyl-5-bromo-2-methylpentanoate

ethyl 2-acetyl-5-bromo-2-methylpentanoate (PubChem CID 14667308) has the molecular formula C10H17BrO3 and a molecular weight of 265.15 g/mol. Its IUPAC name is ethyl 2-acetyl-5-bromo-2-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-5-bromo-2-methylpentanoate
PubChem CID14667308
Molecular FormulaC10H17BrO3
Molecular Weight265.15 g/mol
Exact Mass264.04
IUPAC Nameethyl 2-acetyl-5-bromo-2-methylpentanoate
SMILESCCOC(=O)C(C)(CCCBr)C(C)=O
InChIInChI=1S/C10H17BrO3/c1-4-14-9(13)10(3,8(2)12)6-5-7-11/h4-7H2,1-3H3
InChIKeyAMZAWJPNOCJNBU-UHFFFAOYSA-N
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-acetyl-2-methylhexanoate
CID 10679537
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ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate
CID 6420389
ethyl 2-acetyl-9-hydroxy-2,10-dimethylundec-7-ynoate
CID 11266450
diethyl 2-(4-fluorobutyl)-2-methylpropanedioate
CID 58960446
ethyl 6-bromo-2,2-difluorohexanoate
CID 71371141
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312
ethyl 2-acetyl-2-methylhept-4-ynoate
CID 86093769
diethyl 2-(3-bromopropyl)-2-(2,2-dimethoxyethyl)propanedioate
CID 71375788

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-5-bromo-2-methylpentanoate?
The IUPAC name of ethyl 2-acetyl-5-bromo-2-methylpentanoate (CID 14667308) is ethyl 2-acetyl-5-bromo-2-methylpentanoate.
What is the SMILES notation for ethyl 2-acetyl-5-bromo-2-methylpentanoate?
The canonical SMILES for ethyl 2-acetyl-5-bromo-2-methylpentanoate is CCOC(=O)C(C)(CCCBr)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-5-bromo-2-methylpentanoate?
The InChIKey is AMZAWJPNOCJNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO3/c1-4-14-9(13)10(3,8(2)12)6-5-7-11/h4-7H2,1-3H3.
What are the key properties of ethyl 2-acetyl-5-bromo-2-methylpentanoate?
ethyl 2-acetyl-5-bromo-2-methylpentanoate has a molecular weight of 265.15 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-5-bromo-2-methylpentanoate is sourced from PubChem (CID 14667308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).