6-(2-ethylhexoxy)-6-oxohexanoic acid

C14H26O4 — CID 20342

IUPAC6-(2-ethylhexoxy)-6-oxohexanoic acid
SMILESCCCCC(CC)COC(=O)CCCCC(=O)O
InChIInChI=1S/C14H26O4/c1-3-5-8-12(4-2)11-18-14(17)10-7-6-9-13(15)16/h12H,3-11H2,1-2H3,(H,15,16)
InChIKeyMBGYSHXGENGTBP-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.39
Rot. Bonds11

About 6-(2-ethylhexoxy)-6-oxohexanoic acid

6-(2-ethylhexoxy)-6-oxohexanoic acid (PubChem CID 20342) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 6-(2-ethylhexoxy)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(2-ethylhexoxy)-6-oxohexanoic acid
PubChem CID20342
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name6-(2-ethylhexoxy)-6-oxohexanoic acid
SMILESCCCCC(CC)COC(=O)CCCCC(=O)O
InChIInChI=1S/C14H26O4/c1-3-5-8-12(4-2)11-18-14(17)10-7-6-9-13(15)16/h12H,3-11H2,1-2H3,(H,15,16)
InChIKeyMBGYSHXGENGTBP-UHFFFAOYSA-N
XLogP3.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.39
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-(2-ethylhexoxy)-6-oxohexanoic acid?
The IUPAC name of 6-(2-ethylhexoxy)-6-oxohexanoic acid (CID 20342) is 6-(2-ethylhexoxy)-6-oxohexanoic acid.
What is the SMILES notation for 6-(2-ethylhexoxy)-6-oxohexanoic acid?
The canonical SMILES for 6-(2-ethylhexoxy)-6-oxohexanoic acid is CCCCC(CC)COC(=O)CCCCC(=O)O.
What is the InChIKey of 6-(2-ethylhexoxy)-6-oxohexanoic acid?
The InChIKey is MBGYSHXGENGTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-3-5-8-12(4-2)11-18-14(17)10-7-6-9-13(15)16/h12H,3-11H2,1-2H3,(H,15,16).
What are the key properties of 6-(2-ethylhexoxy)-6-oxohexanoic acid?
6-(2-ethylhexoxy)-6-oxohexanoic acid has a molecular weight of 258.36 g/mol, XLogP of 3.39, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylhexoxy)-6-oxohexanoic acid is sourced from PubChem (CID 20342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).