ethyl 4-acetyl-3-oxooctanoate

C12H20O4 — CID 174725021

IUPACethyl 4-acetyl-3-oxooctanoate
SMILESCCCCC(C(C)=O)C(=O)CC(=O)OCC
InChIInChI=1S/C12H20O4/c1-4-6-7-10(9(3)13)11(14)8-12(15)16-5-2/h10H,4-8H2,1-3H3
InChIKeyLAGNDQFPZINFTG-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.90
Rot. Bonds8

About ethyl 4-acetyl-3-oxooctanoate

ethyl 4-acetyl-3-oxooctanoate (PubChem CID 174725021) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 4-acetyl-3-oxooctanoate.

Molecular Properties

Compound Nameethyl 4-acetyl-3-oxooctanoate
PubChem CID174725021
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 4-acetyl-3-oxooctanoate
SMILESCCCCC(C(C)=O)C(=O)CC(=O)OCC
InChIInChI=1S/C12H20O4/c1-4-6-7-10(9(3)13)11(14)8-12(15)16-5-2/h10H,4-8H2,1-3H3
InChIKeyLAGNDQFPZINFTG-UHFFFAOYSA-N
XLogP1.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 2-acetylhexanoate
CID 90770730
ethyl 2-acetyltridecanoate
CID 539486
diethyl (2R)-2-acetylpentanedioate
CID 6993985
ethyl 2-carbamoylhexanoate
CID 13444608
methyl 2-acetyloctadecanoate
CID 88766742
1-bromopropane;ethyl 2-acetylpentanoate;ethyl 3-oxobutanoate
CID 159166145
ethyl 2-acetyl-8-methylnonanoate
CID 18370281
butane;diethyl propanedioate
CID 87110467
butyl 3-oxobutanoate;ethyl 3-oxobutanoate
CID 146405980
ethyl 2-(2-methylpropanoyl)hexanoate
CID 13421742
ethyl 2-hexyl-3,5-dioxododecanoate
CID 71425449
ethyl 2-acetyl-8-bromooctanoate
CID 21429321

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-3-oxooctanoate?
The IUPAC name of ethyl 4-acetyl-3-oxooctanoate (CID 174725021) is ethyl 4-acetyl-3-oxooctanoate.
What is the SMILES notation for ethyl 4-acetyl-3-oxooctanoate?
The canonical SMILES for ethyl 4-acetyl-3-oxooctanoate is CCCCC(C(C)=O)C(=O)CC(=O)OCC.
What is the InChIKey of ethyl 4-acetyl-3-oxooctanoate?
The InChIKey is LAGNDQFPZINFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-6-7-10(9(3)13)11(14)8-12(15)16-5-2/h10H,4-8H2,1-3H3.
What are the key properties of ethyl 4-acetyl-3-oxooctanoate?
ethyl 4-acetyl-3-oxooctanoate has a molecular weight of 228.29 g/mol, XLogP of 1.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-3-oxooctanoate is sourced from PubChem (CID 174725021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).