6-(2-oxo-2-phenylacetyl)oxynonan-4-yl benzoate

C24H28O5 — CID 90415465

IUPAC6-(2-oxo-2-phenylacetyl)oxynonan-4-yl benzoate
SMILESCCCC(CC(CCC)OC(=O)c1ccccc1)OC(=O)C(=O)c1ccccc1
InChIInChI=1S/C24H28O5/c1-3-11-20(28-23(26)19-15-9-6-10-16-19)17-21(12-4-2)29-24(27)22(25)18-13-7-5-8-14-18/h5-10,13-16,20-21H,3-4,11-12,17H2,1-2H3
InChIKeyPGRXZKGQZPQLFO-UHFFFAOYSA-N
MW396.48 g/mol
LogP5.00
Rot. Bonds11

About 6-(2-oxo-2-phenylacetyl)oxynonan-4-yl benzoate

6-(2-oxo-2-phenylacetyl)oxynonan-4-yl benzoate (PubChem CID 90415465) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is 6-(2-oxo-2-phenylacetyl)oxynonan-4-yl benzoate.

Molecular Properties

Compound Name6-(2-oxo-2-phenylacetyl)oxynonan-4-yl benzoate
PubChem CID90415465
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Name6-(2-oxo-2-phenylacetyl)oxynonan-4-yl benzoate
SMILESCCCC(CC(CCC)OC(=O)c1ccccc1)OC(=O)C(=O)c1ccccc1
InChIInChI=1S/C24H28O5/c1-3-11-20(28-23(26)19-15-9-6-10-16-19)17-21(12-4-2)29-24(27)22(25)18-13-7-5-8-14-18/h5-10,13-16,20-21H,3-4,11-12,17H2,1-2H3
InChIKeyPGRXZKGQZPQLFO-UHFFFAOYSA-N
XLogP5.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-oxo-2-phenylacetyl)oxyheptan-3-yl benzoate
CID 141424812
decan-4-yl benzoate
CID 13141769
4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate
CID 90416875
[(2S)-pentan-2-yl] benzoate
CID 101019298
1-hydroxybutyl benzoate
CID 23042733
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
octan-3-yl benzoate
CID 12820016
1-hydroxypentan-3-yl benzoate
CID 66896563
(5-benzoyloxy-7-ethylnonan-2-yl) benzoate
CID 141062634
(1-benzoyloxy-4,6-dihydroxynonyl) benzoate
CID 164884950
5-benzoyloxyheptan-2-yl benzoate
CID 21302116
2-propanoyloxypentyl benzoate
CID 142753434

Frequently Asked Questions

What is the IUPAC name of 6-(2-oxo-2-phenylacetyl)oxynonan-4-yl benzoate?
The IUPAC name of 6-(2-oxo-2-phenylacetyl)oxynonan-4-yl benzoate (CID 90415465) is 6-(2-oxo-2-phenylacetyl)oxynonan-4-yl benzoate.
What is the SMILES notation for 6-(2-oxo-2-phenylacetyl)oxynonan-4-yl benzoate?
The canonical SMILES for 6-(2-oxo-2-phenylacetyl)oxynonan-4-yl benzoate is CCCC(CC(CCC)OC(=O)c1ccccc1)OC(=O)C(=O)c1ccccc1.
What is the InChIKey of 6-(2-oxo-2-phenylacetyl)oxynonan-4-yl benzoate?
The InChIKey is PGRXZKGQZPQLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O5/c1-3-11-20(28-23(26)19-15-9-6-10-16-19)17-21(12-4-2)29-24(27)22(25)18-13-7-5-8-14-18/h5-10,13-16,20-21H,3-4,11-12,17H2,1-2H3.
What are the key properties of 6-(2-oxo-2-phenylacetyl)oxynonan-4-yl benzoate?
6-(2-oxo-2-phenylacetyl)oxynonan-4-yl benzoate has a molecular weight of 396.48 g/mol, XLogP of 5.00, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-oxo-2-phenylacetyl)oxynonan-4-yl benzoate is sourced from PubChem (CID 90415465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).