6-(4-hydroxyoctan-2-yloxy)-6-oxohexanoic acid

C14H26O5 — CID 88665006

IUPAC6-(4-hydroxyoctan-2-yloxy)-6-oxohexanoic acid
SMILESCCCCC(O)CC(C)OC(=O)CCCCC(=O)O
InChIInChI=1S/C14H26O5/c1-3-4-7-12(15)10-11(2)19-14(18)9-6-5-8-13(16)17/h11-12,15H,3-10H2,1-2H3,(H,16,17)
InChIKeyWSZKNRWSUOVPCD-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.50
Rot. Bonds11

About 6-(4-hydroxyoctan-2-yloxy)-6-oxohexanoic acid

6-(4-hydroxyoctan-2-yloxy)-6-oxohexanoic acid (PubChem CID 88665006) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is 6-(4-hydroxyoctan-2-yloxy)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(4-hydroxyoctan-2-yloxy)-6-oxohexanoic acid
PubChem CID88665006
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Name6-(4-hydroxyoctan-2-yloxy)-6-oxohexanoic acid
SMILESCCCCC(O)CC(C)OC(=O)CCCCC(=O)O
InChIInChI=1S/C14H26O5/c1-3-4-7-12(15)10-11(2)19-14(18)9-6-5-8-13(16)17/h11-12,15H,3-10H2,1-2H3,(H,16,17)
InChIKeyWSZKNRWSUOVPCD-UHFFFAOYSA-N
XLogP2.50
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.50
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

5-pentadecanoyloxyhexanoic acid
CID 138134299
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913
23-docosanoyloxytetracosanoic acid
CID 133050807
29-tetradecanoyloxytriacontanoic acid
CID 175500043
6-nonan-5-yloxy-6-oxohexanoic acid
CID 87347853
4-hydroxyoctan-2-yl acetate
CID 21337080
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824
9,11-dihydroxyoctadecanoic acid
CID 71369214
21-hydroxypentacosanoic acid
CID 169277058
6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid
CID 53316391
hexadecanoic acid;propan-2-yl octadecanoate
CID 88712147

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxyoctan-2-yloxy)-6-oxohexanoic acid?
The IUPAC name of 6-(4-hydroxyoctan-2-yloxy)-6-oxohexanoic acid (CID 88665006) is 6-(4-hydroxyoctan-2-yloxy)-6-oxohexanoic acid.
What is the SMILES notation for 6-(4-hydroxyoctan-2-yloxy)-6-oxohexanoic acid?
The canonical SMILES for 6-(4-hydroxyoctan-2-yloxy)-6-oxohexanoic acid is CCCCC(O)CC(C)OC(=O)CCCCC(=O)O.
What is the InChIKey of 6-(4-hydroxyoctan-2-yloxy)-6-oxohexanoic acid?
The InChIKey is WSZKNRWSUOVPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-3-4-7-12(15)10-11(2)19-14(18)9-6-5-8-13(16)17/h11-12,15H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 6-(4-hydroxyoctan-2-yloxy)-6-oxohexanoic acid?
6-(4-hydroxyoctan-2-yloxy)-6-oxohexanoic acid has a molecular weight of 274.36 g/mol, XLogP of 2.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxyoctan-2-yloxy)-6-oxohexanoic acid is sourced from PubChem (CID 88665006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).