benzoyl benzoate;butyl acetate

C20H22O5 — CID 174908131

IUPACbenzoyl benzoate;butyl acetate
SMILESCCCCOC(C)=O.O=C(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O3.C6H12O2/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;1-3-4-5-8-6(2)7/h1-10H;3-5H2,1-2H3
InChIKeyZWIGKSMYCKNKBS-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.03
Rot. Bonds5

About benzoyl benzoate;butyl acetate

benzoyl benzoate;butyl acetate (PubChem CID 174908131) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is benzoyl benzoate;butyl acetate.

Molecular Properties

Compound Namebenzoyl benzoate;butyl acetate
PubChem CID174908131
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Namebenzoyl benzoate;butyl acetate
SMILESCCCCOC(C)=O.O=C(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O3.C6H12O2/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;1-3-4-5-8-6(2)7/h1-10H;3-5H2,1-2H3
InChIKeyZWIGKSMYCKNKBS-UHFFFAOYSA-N
XLogP4.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;butyl acetate
CID 67420594
(111C)butyl benzoate
CID 11994383
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
propyl acetate;propyl benzoate
CID 123140515
butyl benzoate;hexyl benzoate
CID 22163024
1,1'-biphenyl;butyl benzoate
CID 67401065
benzyl acetate;butyl acetate
CID 158391193
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl hydrogen carbonate;1-phenylethanone
CID 161206169

Frequently Asked Questions

What is the IUPAC name of benzoyl benzoate;butyl acetate?
The IUPAC name of benzoyl benzoate;butyl acetate (CID 174908131) is benzoyl benzoate;butyl acetate.
What is the SMILES notation for benzoyl benzoate;butyl acetate?
The canonical SMILES for benzoyl benzoate;butyl acetate is CCCCOC(C)=O.O=C(OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of benzoyl benzoate;butyl acetate?
The InChIKey is ZWIGKSMYCKNKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3.C6H12O2/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;1-3-4-5-8-6(2)7/h1-10H;3-5H2,1-2H3.
What are the key properties of benzoyl benzoate;butyl acetate?
benzoyl benzoate;butyl acetate has a molecular weight of 342.39 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl benzoate;butyl acetate is sourced from PubChem (CID 174908131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).