ethyl (4R)-2-acetyl-4-ethyl-3-oxooctanoate

C14H24O4 — CID 11673303

IUPACethyl (4R)-2-acetyl-4-ethyl-3-oxooctanoate
SMILESCCCC[C@@H](CC)C(=O)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C14H24O4/c1-5-8-9-11(6-2)13(16)12(10(4)15)14(17)18-7-3/h11-12H,5-9H2,1-4H3/t11-,12?/m1/s1
InChIKeyZAYKWTLJFIKJCA-JHJMLUEUSA-N
MW256.34 g/mol
LogP2.54
Rot. Bonds9

About ethyl (4R)-2-acetyl-4-ethyl-3-oxooctanoate

ethyl (4R)-2-acetyl-4-ethyl-3-oxooctanoate (PubChem CID 11673303) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is ethyl (4R)-2-acetyl-4-ethyl-3-oxooctanoate.

Molecular Properties

Compound Nameethyl (4R)-2-acetyl-4-ethyl-3-oxooctanoate
PubChem CID11673303
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nameethyl (4R)-2-acetyl-4-ethyl-3-oxooctanoate
SMILESCCCC[C@@H](CC)C(=O)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C14H24O4/c1-5-8-9-11(6-2)13(16)12(10(4)15)14(17)18-7-3/h11-12H,5-9H2,1-4H3/t11-,12?/m1/s1
InChIKeyZAYKWTLJFIKJCA-JHJMLUEUSA-N
XLogP2.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.54
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

carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
3,5-diethylnonan-4-one
CID 115785527
1,1-diethoxy-3-ethylheptan-2-one
CID 165358267
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
ethyl 2-ethyldocosanoate
CID 175304380
sodium;ethyl acetate;2-ethylhexanoic acid;hydride
CID 173249720
butyl 2-ethylhexanoate;λ2-stannane
CID 174507842
2-hydroxyethyl 2-ethylhexanoate
CID 10397600
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-ethylhexanoate
CID 139595108
2-[2-[(2R)-2-ethylhexanoyl]oxyethoxy]ethyl (2S)-2-ethylhexanoate
CID 92855750
butyl 2-acetyl-3-oxobutanoate
CID 4571459
ethane;ethyl 2-acetylhexanoate
CID 90770730

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-acetyl-4-ethyl-3-oxooctanoate?
The IUPAC name of ethyl (4R)-2-acetyl-4-ethyl-3-oxooctanoate (CID 11673303) is ethyl (4R)-2-acetyl-4-ethyl-3-oxooctanoate.
What is the SMILES notation for ethyl (4R)-2-acetyl-4-ethyl-3-oxooctanoate?
The canonical SMILES for ethyl (4R)-2-acetyl-4-ethyl-3-oxooctanoate is CCCC[C@@H](CC)C(=O)C(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (4R)-2-acetyl-4-ethyl-3-oxooctanoate?
The InChIKey is ZAYKWTLJFIKJCA-JHJMLUEUSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-8-9-11(6-2)13(16)12(10(4)15)14(17)18-7-3/h11-12H,5-9H2,1-4H3/t11-,12?/m1/s1.
What are the key properties of ethyl (4R)-2-acetyl-4-ethyl-3-oxooctanoate?
ethyl (4R)-2-acetyl-4-ethyl-3-oxooctanoate has a molecular weight of 256.34 g/mol, XLogP of 2.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-acetyl-4-ethyl-3-oxooctanoate is sourced from PubChem (CID 11673303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).