9-ethoxy-9-oxononanoic acid

C11H20O4 — CID 11138510

IUPAC9-ethoxy-9-oxononanoic acid
SMILESCCOC(=O)CCCCCCCC(=O)O
InChIInChI=1S/C11H20O4/c1-2-15-11(14)9-7-5-3-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13)
InChIKeyMTRYLAXNDGUFAK-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.36
Rot. Bonds9

About 9-ethoxy-9-oxononanoic acid

9-ethoxy-9-oxononanoic acid (PubChem CID 11138510) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 9-ethoxy-9-oxononanoic acid.

Molecular Properties

Compound Name9-ethoxy-9-oxononanoic acid
PubChem CID11138510
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name9-ethoxy-9-oxononanoic acid
SMILESCCOC(=O)CCCCCCCC(=O)O
InChIInChI=1S/C11H20O4/c1-2-15-11(14)9-7-5-3-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13)
InChIKeyMTRYLAXNDGUFAK-UHFFFAOYSA-N
XLogP2.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-ethoxy-9-oxononanoic acid?
The IUPAC name of 9-ethoxy-9-oxononanoic acid (CID 11138510) is 9-ethoxy-9-oxononanoic acid.
What is the SMILES notation for 9-ethoxy-9-oxononanoic acid?
The canonical SMILES for 9-ethoxy-9-oxononanoic acid is CCOC(=O)CCCCCCCC(=O)O.
What is the InChIKey of 9-ethoxy-9-oxononanoic acid?
The InChIKey is MTRYLAXNDGUFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-2-15-11(14)9-7-5-3-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13).
What are the key properties of 9-ethoxy-9-oxononanoic acid?
9-ethoxy-9-oxononanoic acid has a molecular weight of 216.28 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethoxy-9-oxononanoic acid is sourced from PubChem (CID 11138510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).