6-butan-2-yloxy-5-ethoxy-6-oxohexanoic acid

C12H22O5 — CID 141161508

IUPAC6-butan-2-yloxy-5-ethoxy-6-oxohexanoic acid
SMILESCCOC(CCCC(=O)O)C(=O)OC(C)CC
InChIInChI=1S/C12H22O5/c1-4-9(3)17-12(15)10(16-5-2)7-6-8-11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKeyUXARTPTZIYQONC-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.99
Rot. Bonds9

About 6-butan-2-yloxy-5-ethoxy-6-oxohexanoic acid

6-butan-2-yloxy-5-ethoxy-6-oxohexanoic acid (PubChem CID 141161508) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 6-butan-2-yloxy-5-ethoxy-6-oxohexanoic acid.

Molecular Properties

Compound Name6-butan-2-yloxy-5-ethoxy-6-oxohexanoic acid
PubChem CID141161508
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name6-butan-2-yloxy-5-ethoxy-6-oxohexanoic acid
SMILESCCOC(CCCC(=O)O)C(=O)OC(C)CC
InChIInChI=1S/C12H22O5/c1-4-9(3)17-12(15)10(16-5-2)7-6-8-11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKeyUXARTPTZIYQONC-UHFFFAOYSA-N
XLogP1.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yloxy-5-ethoxy-6-oxohexanoic acid?
The IUPAC name of 6-butan-2-yloxy-5-ethoxy-6-oxohexanoic acid (CID 141161508) is 6-butan-2-yloxy-5-ethoxy-6-oxohexanoic acid.
What is the SMILES notation for 6-butan-2-yloxy-5-ethoxy-6-oxohexanoic acid?
The canonical SMILES for 6-butan-2-yloxy-5-ethoxy-6-oxohexanoic acid is CCOC(CCCC(=O)O)C(=O)OC(C)CC.
What is the InChIKey of 6-butan-2-yloxy-5-ethoxy-6-oxohexanoic acid?
The InChIKey is UXARTPTZIYQONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-4-9(3)17-12(15)10(16-5-2)7-6-8-11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 6-butan-2-yloxy-5-ethoxy-6-oxohexanoic acid?
6-butan-2-yloxy-5-ethoxy-6-oxohexanoic acid has a molecular weight of 246.30 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yloxy-5-ethoxy-6-oxohexanoic acid is sourced from PubChem (CID 141161508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).