ethyl 2-acetyl-8-bromooctanoate

C12H21BrO3 — CID 21429321

IUPACethyl 2-acetyl-8-bromooctanoate
SMILESCCOC(=O)C(CCCCCCBr)C(C)=O
InChIInChI=1S/C12H21BrO3/c1-3-16-12(15)11(10(2)14)8-6-4-5-7-9-13/h11H,3-9H2,1-2H3
InChIKeyNFXWXSKIGJZMBE-UHFFFAOYSA-N
MW293.20 g/mol
LogP3.10
Rot. Bonds9

About ethyl 2-acetyl-8-bromooctanoate

ethyl 2-acetyl-8-bromooctanoate (PubChem CID 21429321) has the molecular formula C12H21BrO3 and a molecular weight of 293.20 g/mol. Its IUPAC name is ethyl 2-acetyl-8-bromooctanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-8-bromooctanoate
PubChem CID21429321
Molecular FormulaC12H21BrO3
Molecular Weight293.20 g/mol
Exact Mass292.07
IUPAC Nameethyl 2-acetyl-8-bromooctanoate
SMILESCCOC(=O)C(CCCCCCBr)C(C)=O
InChIInChI=1S/C12H21BrO3/c1-3-16-12(15)11(10(2)14)8-6-4-5-7-9-13/h11H,3-9H2,1-2H3
InChIKeyNFXWXSKIGJZMBE-UHFFFAOYSA-N
XLogP3.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(8-bromooctyl)propanedioate
CID 12709136
ethyl 2-acetyltridecanoate
CID 539486
ethane;ethyl 2-acetylhexanoate
CID 90770730
ethyl 2-acetyl-8-methylnonanoate
CID 18370281
2-acetyl-10-bromodecanoic acid
CID 154118814
dioctyl 2-(6-bromohexyl)propanedioate
CID 171795814
diethyl 2-(2-bromoethyl)propanedioate
CID 19738440
methyl 2-acetyloctadecanoate
CID 88766742
1-bromopropane;ethyl 2-acetylpentanoate;ethyl 3-oxobutanoate
CID 159166145
ethyl 2-(2-chloroethyl)-3-oxobutanoate
CID 156705463
acetyl 2-acetyldodecanoate
CID 18547339
diethyl (2R)-2-acetylpentanedioate
CID 6993985

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-8-bromooctanoate?
The IUPAC name of ethyl 2-acetyl-8-bromooctanoate (CID 21429321) is ethyl 2-acetyl-8-bromooctanoate.
What is the SMILES notation for ethyl 2-acetyl-8-bromooctanoate?
The canonical SMILES for ethyl 2-acetyl-8-bromooctanoate is CCOC(=O)C(CCCCCCBr)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-8-bromooctanoate?
The InChIKey is NFXWXSKIGJZMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO3/c1-3-16-12(15)11(10(2)14)8-6-4-5-7-9-13/h11H,3-9H2,1-2H3.
What are the key properties of ethyl 2-acetyl-8-bromooctanoate?
ethyl 2-acetyl-8-bromooctanoate has a molecular weight of 293.20 g/mol, XLogP of 3.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-8-bromooctanoate is sourced from PubChem (CID 21429321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).