benzoyl benzoate;oxane-2,6-dione;oxolane-2,5-dione

C23H20O9 — CID 162105428

IUPACbenzoyl benzoate;oxane-2,6-dione;oxolane-2,5-dione
SMILESO=C(OC(=O)c1ccccc1)c1ccccc1.O=C1CCC(=O)O1.O=C1CCCC(=O)O1
InChIInChI=1S/C14H10O3.C5H6O3.C4H4O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;6-4-2-1-3-5(7)8-4;5-3-1-2-4(6)7-3/h1-10H;1-3H2;1-2H2
InChIKeyZFLGAEZAELCDGP-UHFFFAOYSA-N
MW440.40 g/mol
LogP2.77
Rot. Bonds2

About benzoyl benzoate;oxane-2,6-dione;oxolane-2,5-dione

benzoyl benzoate;oxane-2,6-dione;oxolane-2,5-dione (PubChem CID 162105428) has the molecular formula C23H20O9 and a molecular weight of 440.40 g/mol. Its IUPAC name is benzoyl benzoate;oxane-2,6-dione;oxolane-2,5-dione.

Molecular Properties

Compound Namebenzoyl benzoate;oxane-2,6-dione;oxolane-2,5-dione
PubChem CID162105428
Molecular FormulaC23H20O9
Molecular Weight440.40 g/mol
Exact Mass440.11
IUPAC Namebenzoyl benzoate;oxane-2,6-dione;oxolane-2,5-dione
SMILESO=C(OC(=O)c1ccccc1)c1ccccc1.O=C1CCC(=O)O1.O=C1CCCC(=O)O1
InChIInChI=1S/C14H10O3.C5H6O3.C4H4O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;6-4-2-1-3-5(7)8-4;5-3-1-2-4(6)7-3/h1-10H;1-3H2;1-2H2
InChIKeyZFLGAEZAELCDGP-UHFFFAOYSA-N
XLogP2.77
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzoyl benzoate;methylperoxymethane
CID 88758305
4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid;oxolane-2,5-dione
CID 88688423
benzoyl benzoate;benzoyl chloride
CID 157050310
5-benzhydrylideneoxolan-2-one
CID 10705808
benzoyl benzoate;N,N-dimethylethanamine
CID 174532013
CID 162308474
CID 162308474
oxane-2,6-dione;hydrofluoride
CID 158320792
benzoyl benzoate;2-methylprop-2-enoic acid
CID 87155251
benzaldehyde;benzoyl benzoate
CID 160747482
5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid
CID 141440230
carbamoyl benzoate;1-hydroxypyrrolidine-2,5-dione
CID 175255540
dibenzoyl 9-oxofluorene-2,7-dicarboxylate
CID 118088324

Frequently Asked Questions

What is the IUPAC name of benzoyl benzoate;oxane-2,6-dione;oxolane-2,5-dione?
The IUPAC name of benzoyl benzoate;oxane-2,6-dione;oxolane-2,5-dione (CID 162105428) is benzoyl benzoate;oxane-2,6-dione;oxolane-2,5-dione.
What is the SMILES notation for benzoyl benzoate;oxane-2,6-dione;oxolane-2,5-dione?
The canonical SMILES for benzoyl benzoate;oxane-2,6-dione;oxolane-2,5-dione is O=C(OC(=O)c1ccccc1)c1ccccc1.O=C1CCC(=O)O1.O=C1CCCC(=O)O1.
What is the InChIKey of benzoyl benzoate;oxane-2,6-dione;oxolane-2,5-dione?
The InChIKey is ZFLGAEZAELCDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3.C5H6O3.C4H4O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;6-4-2-1-3-5(7)8-4;5-3-1-2-4(6)7-3/h1-10H;1-3H2;1-2H2.
What are the key properties of benzoyl benzoate;oxane-2,6-dione;oxolane-2,5-dione?
benzoyl benzoate;oxane-2,6-dione;oxolane-2,5-dione has a molecular weight of 440.40 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl benzoate;oxane-2,6-dione;oxolane-2,5-dione is sourced from PubChem (CID 162105428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).