6-ethoxy-6-oxohexanoic acid

C8H14O4 — CID 12295

IUPAC6-ethoxy-6-oxohexanoic acid
SMILESCCOC(=O)CCCCC(=O)O
InChIInChI=1S/C8H14O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3,(H,9,10)
InChIKeyUZNLHJCCGYKCIL-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.19
Rot. Bonds6

About 6-ethoxy-6-oxohexanoic acid

6-ethoxy-6-oxohexanoic acid (PubChem CID 12295) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 6-ethoxy-6-oxohexanoic acid.

Molecular Properties

Compound Name6-ethoxy-6-oxohexanoic acid
PubChem CID12295
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name6-ethoxy-6-oxohexanoic acid
SMILESCCOC(=O)CCCCC(=O)O
InChIInChI=1S/C8H14O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3,(H,9,10)
InChIKeyUZNLHJCCGYKCIL-UHFFFAOYSA-N
XLogP1.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.19
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 6-ethoxy-6-oxohexanoic acid?
The IUPAC name of 6-ethoxy-6-oxohexanoic acid (CID 12295) is 6-ethoxy-6-oxohexanoic acid.
What is the SMILES notation for 6-ethoxy-6-oxohexanoic acid?
The canonical SMILES for 6-ethoxy-6-oxohexanoic acid is CCOC(=O)CCCCC(=O)O.
What is the InChIKey of 6-ethoxy-6-oxohexanoic acid?
The InChIKey is UZNLHJCCGYKCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3,(H,9,10).
What are the key properties of 6-ethoxy-6-oxohexanoic acid?
6-ethoxy-6-oxohexanoic acid has a molecular weight of 174.20 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-6-oxohexanoic acid is sourced from PubChem (CID 12295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).