6-(2-ethyl-6-hydroxyhexoxy)-6-oxohexanoic acid

C14H26O5 — CID 87122256

IUPAC6-(2-ethyl-6-hydroxyhexoxy)-6-oxohexanoic acid
SMILESCCC(CCCCO)COC(=O)CCCCC(=O)O
InChIInChI=1S/C14H26O5/c1-2-12(7-5-6-10-15)11-19-14(18)9-4-3-8-13(16)17/h12,15H,2-11H2,1H3,(H,16,17)
InChIKeyYEDQLNMAABOCAZ-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.36
Rot. Bonds12

About 6-(2-ethyl-6-hydroxyhexoxy)-6-oxohexanoic acid

6-(2-ethyl-6-hydroxyhexoxy)-6-oxohexanoic acid (PubChem CID 87122256) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is 6-(2-ethyl-6-hydroxyhexoxy)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(2-ethyl-6-hydroxyhexoxy)-6-oxohexanoic acid
PubChem CID87122256
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Name6-(2-ethyl-6-hydroxyhexoxy)-6-oxohexanoic acid
SMILESCCC(CCCCO)COC(=O)CCCCC(=O)O
InChIInChI=1S/C14H26O5/c1-2-12(7-5-6-10-15)11-19-14(18)9-4-3-8-13(16)17/h12,15H,2-11H2,1H3,(H,16,17)
InChIKeyYEDQLNMAABOCAZ-UHFFFAOYSA-N
XLogP2.36
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-(2-ethylhexoxy)-10-oxodecanoic acid;hexane-1,6-diol
CID 121376570
2-ethylhexyl hexanoate;henicosakis(hexanoic acid)
CID 173234588
octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
CID 174052899
butane-1,3-diol;6-(2-ethylhexoxy)-6-oxohexanoic acid
CID 121376533
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930
2-octyldodecyl 18-hydroxyoctadecanoate
CID 87278685
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid
CID 174745096
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethyl-6-hydroxyhexoxy)-6-oxohexanoic acid?
The IUPAC name of 6-(2-ethyl-6-hydroxyhexoxy)-6-oxohexanoic acid (CID 87122256) is 6-(2-ethyl-6-hydroxyhexoxy)-6-oxohexanoic acid.
What is the SMILES notation for 6-(2-ethyl-6-hydroxyhexoxy)-6-oxohexanoic acid?
The canonical SMILES for 6-(2-ethyl-6-hydroxyhexoxy)-6-oxohexanoic acid is CCC(CCCCO)COC(=O)CCCCC(=O)O.
What is the InChIKey of 6-(2-ethyl-6-hydroxyhexoxy)-6-oxohexanoic acid?
The InChIKey is YEDQLNMAABOCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-2-12(7-5-6-10-15)11-19-14(18)9-4-3-8-13(16)17/h12,15H,2-11H2,1H3,(H,16,17).
What are the key properties of 6-(2-ethyl-6-hydroxyhexoxy)-6-oxohexanoic acid?
6-(2-ethyl-6-hydroxyhexoxy)-6-oxohexanoic acid has a molecular weight of 274.36 g/mol, XLogP of 2.36, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethyl-6-hydroxyhexoxy)-6-oxohexanoic acid is sourced from PubChem (CID 87122256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).