6-(2-benzoyloxypropoxy)-6-oxohexanoic acid

C16H20O6 — CID 118209037

IUPAC6-(2-benzoyloxypropoxy)-6-oxohexanoic acid
SMILESCC(COC(=O)CCCCC(=O)O)OC(=O)c1ccccc1
InChIInChI=1S/C16H20O6/c1-12(22-16(20)13-7-3-2-4-8-13)11-21-15(19)10-6-5-9-14(17)18/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,17,18)
InChIKeyRHIMHFUAYGVRNQ-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.42
Rot. Bonds9

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

6-(2-benzoyloxypropoxy)-6-oxohexanoic acid (PubChem CID 118209037) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is 6-(2-benzoyloxypropoxy)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(2-benzoyloxypropoxy)-6-oxohexanoic acid
PubChem CID118209037
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name6-(2-benzoyloxypropoxy)-6-oxohexanoic acid
SMILESCC(COC(=O)CCCCC(=O)O)OC(=O)c1ccccc1
InChIInChI=1S/C16H20O6/c1-12(22-16(20)13-7-3-2-4-8-13)11-21-15(19)10-6-5-9-14(17)18/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,17,18)
InChIKeyRHIMHFUAYGVRNQ-UHFFFAOYSA-N
XLogP2.42
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate
CID 118243756
2-O-(1-benzoyloxypropan-2-yl) 1-O-[2-[6-(2-benzoyloxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate
CID 167287860
2-[1-(5-carboxypentanoyloxy)propan-2-yloxycarbonyl]benzoic acid
CID 90996864
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914
6-(2,2-diphenylethoxy)-6-oxohexanoic acid
CID 141096193
1-[3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoyloxy]propan-2-yl benzoate
CID 158213707
6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid
CID 53316391
1-benzoylperoxypropan-2-yl benzoate
CID 175513779
1-phenoxypropan-2-yl benzoate
CID 59854364
4-benzoyloxypentanoic acid;phenol
CID 175108201

Frequently Asked Questions

What is the IUPAC name of 6-(2-benzoyloxypropoxy)-6-oxohexanoic acid?
The IUPAC name of 6-(2-benzoyloxypropoxy)-6-oxohexanoic acid (CID 118209037) is 6-(2-benzoyloxypropoxy)-6-oxohexanoic acid.
What is the SMILES notation for 6-(2-benzoyloxypropoxy)-6-oxohexanoic acid?
The canonical SMILES for 6-(2-benzoyloxypropoxy)-6-oxohexanoic acid is CC(COC(=O)CCCCC(=O)O)OC(=O)c1ccccc1.
What is the InChIKey of 6-(2-benzoyloxypropoxy)-6-oxohexanoic acid?
The InChIKey is RHIMHFUAYGVRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-12(22-16(20)13-7-3-2-4-8-13)11-21-15(19)10-6-5-9-14(17)18/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,17,18).
What are the key properties of 6-(2-benzoyloxypropoxy)-6-oxohexanoic acid?
6-(2-benzoyloxypropoxy)-6-oxohexanoic acid has a molecular weight of 308.33 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-benzoyloxypropoxy)-6-oxohexanoic acid is sourced from PubChem (CID 118209037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).