3-ethoxycarbonyl-4-oxononanoic acid

C12H20O5 — CID 13235600

IUPAC3-ethoxycarbonyl-4-oxononanoic acid
SMILESCCCCCC(=O)C(CC(=O)O)C(=O)OCC
InChIInChI=1S/C12H20O5/c1-3-5-6-7-10(13)9(8-11(14)15)12(16)17-4-2/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyYTSBGSJUVJEAAQ-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.79
Rot. Bonds9

About 3-ethoxycarbonyl-4-oxononanoic acid

3-ethoxycarbonyl-4-oxononanoic acid (PubChem CID 13235600) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-ethoxycarbonyl-4-oxononanoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-4-oxononanoic acid
PubChem CID13235600
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name3-ethoxycarbonyl-4-oxononanoic acid
SMILESCCCCCC(=O)C(CC(=O)O)C(=O)OCC
InChIInChI=1S/C12H20O5/c1-3-5-6-7-10(13)9(8-11(14)15)12(16)17-4-2/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyYTSBGSJUVJEAAQ-UHFFFAOYSA-N
XLogP1.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-ethyl-3-oxoheptanoate
CID 13421736
diethyl 2-hexanoylpropanedioate
CID 11065103
ethyl (2R)-2-benzyl-3-oxononanoate
CID 102294335
4-methoxycarbonyl-5-oxodecanoic acid
CID 162718836
dimethyl 2-dodecanoylbutanedioate
CID 154261053
dimethyl (2R)-2-tetradecanoylbutanedioate
CID 125469743
3-methyl-4-oxopentadecanoic acid
CID 58687449
ethyl 2-acetyl-4-oxononanoate
CID 175253586
2-ethyl-3-oxoicosanoic acid
CID 57213641
18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid
CID 86116026
ethyl 2-hydroxypropanoate;hexanoic acid
CID 175216225
(2S)-2-amino-3-tetradecanoylpentanedioic acid
CID 166523783

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-4-oxononanoic acid?
The IUPAC name of 3-ethoxycarbonyl-4-oxononanoic acid (CID 13235600) is 3-ethoxycarbonyl-4-oxononanoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-4-oxononanoic acid?
The canonical SMILES for 3-ethoxycarbonyl-4-oxononanoic acid is CCCCCC(=O)C(CC(=O)O)C(=O)OCC.
What is the InChIKey of 3-ethoxycarbonyl-4-oxononanoic acid?
The InChIKey is YTSBGSJUVJEAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-3-5-6-7-10(13)9(8-11(14)15)12(16)17-4-2/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-ethoxycarbonyl-4-oxononanoic acid?
3-ethoxycarbonyl-4-oxononanoic acid has a molecular weight of 244.29 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-4-oxononanoic acid is sourced from PubChem (CID 13235600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).