(1-benzoyloxy-4,6-dihydroxynonyl) benzoate

C23H28O6 — CID 164884950

IUPAC(1-benzoyloxy-4,6-dihydroxynonyl) benzoate
SMILESCCCC(O)CC(O)CCC(OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C23H28O6/c1-2-9-19(24)16-20(25)14-15-21(28-22(26)17-10-5-3-6-11-17)29-23(27)18-12-7-4-8-13-18/h3-8,10-13,19-21,24-25H,2,9,14-16H2,1H3
InChIKeyJAZNUJMBPSBYGA-UHFFFAOYSA-N
MW400.47 g/mol
LogP3.72
Rot. Bonds11

About (1-benzoyloxy-4,6-dihydroxynonyl) benzoate

(1-benzoyloxy-4,6-dihydroxynonyl) benzoate (PubChem CID 164884950) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is (1-benzoyloxy-4,6-dihydroxynonyl) benzoate.

Molecular Properties

Compound Name(1-benzoyloxy-4,6-dihydroxynonyl) benzoate
PubChem CID164884950
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name(1-benzoyloxy-4,6-dihydroxynonyl) benzoate
SMILESCCCC(O)CC(O)CCC(OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C23H28O6/c1-2-9-19(24)16-20(25)14-15-21(28-22(26)17-10-5-3-6-11-17)29-23(27)18-12-7-4-8-13-18/h3-8,10-13,19-21,24-25H,2,9,14-16H2,1H3
InChIKeyJAZNUJMBPSBYGA-UHFFFAOYSA-N
XLogP3.72
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-hydroxybutyl benzoate
CID 23042733
[(2S)-pentan-2-yl] benzoate
CID 101019298
(3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate
CID 141093597
(5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate
CID 23125988
1-hydroxydecyl benzoate
CID 54112556
6-(2-oxo-2-phenylacetyl)oxynonan-4-yl benzoate
CID 90415465
decan-4-yl benzoate
CID 13141769
1,2-dihydroxybutyl benzoate
CID 140652937
(5-benzoyloxy-6-ethyloctan-4-yl) benzoate
CID 141207306
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
octan-3-yl benzoate
CID 12820016
1-phenylhexyl benzoate
CID 57263824

Frequently Asked Questions

What is the IUPAC name of (1-benzoyloxy-4,6-dihydroxynonyl) benzoate?
The IUPAC name of (1-benzoyloxy-4,6-dihydroxynonyl) benzoate (CID 164884950) is (1-benzoyloxy-4,6-dihydroxynonyl) benzoate.
What is the SMILES notation for (1-benzoyloxy-4,6-dihydroxynonyl) benzoate?
The canonical SMILES for (1-benzoyloxy-4,6-dihydroxynonyl) benzoate is CCCC(O)CC(O)CCC(OC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of (1-benzoyloxy-4,6-dihydroxynonyl) benzoate?
The InChIKey is JAZNUJMBPSBYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6/c1-2-9-19(24)16-20(25)14-15-21(28-22(26)17-10-5-3-6-11-17)29-23(27)18-12-7-4-8-13-18/h3-8,10-13,19-21,24-25H,2,9,14-16H2,1H3.
What are the key properties of (1-benzoyloxy-4,6-dihydroxynonyl) benzoate?
(1-benzoyloxy-4,6-dihydroxynonyl) benzoate has a molecular weight of 400.47 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzoyloxy-4,6-dihydroxynonyl) benzoate is sourced from PubChem (CID 164884950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).