benzoyl 3-tert-butylbenzoate

C18H18O3 — CID 174291385

IUPACbenzoyl 3-tert-butylbenzoate
SMILESCC(C)(C)c1cccc(C(=O)OC(=O)c2ccccc2)c1
InChIInChI=1S/C18H18O3/c1-18(2,3)15-11-7-10-14(12-15)17(20)21-16(19)13-8-5-4-6-9-13/h4-12H,1-3H3
InChIKeyZOZAIYYOPLDOEP-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.98
Rot. Bonds2

About benzoyl 3-tert-butylbenzoate

benzoyl 3-tert-butylbenzoate (PubChem CID 174291385) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is benzoyl 3-tert-butylbenzoate.

Molecular Properties

Compound Namebenzoyl 3-tert-butylbenzoate
PubChem CID174291385
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Namebenzoyl 3-tert-butylbenzoate
SMILESCC(C)(C)c1cccc(C(=O)OC(=O)c2ccccc2)c1
InChIInChI=1S/C18H18O3/c1-18(2,3)15-11-7-10-14(12-15)17(20)21-16(19)13-8-5-4-6-9-13/h4-12H,1-3H3
InChIKeyZOZAIYYOPLDOEP-UHFFFAOYSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-tert-butylbenzoate
CID 59132221
3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
CID 57217599
benzoyl 2-benzoyloxy-5-tert-butylbenzoate
CID 169004309
benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid
CID 87877872
tert-butyl 3-tert-butylbenzoate;carbon dioxide
CID 162221664
3-(4-carboxybenzoyl)oxycarbonylbenzoic acid
CID 174415332
1-(3-tert-butylphenyl)-2,2-dimethoxy-2-phenylethanone
CID 15697899
benzoyl benzoate;methylperoxymethane
CID 88758305
4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 175290504
methyl 3-(2-methyl-2-phenylpropanoyl)benzoate
CID 101188691
CID 162308474
CID 162308474
3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid
CID 88652156

Frequently Asked Questions

What is the IUPAC name of benzoyl 3-tert-butylbenzoate?
The IUPAC name of benzoyl 3-tert-butylbenzoate (CID 174291385) is benzoyl 3-tert-butylbenzoate.
What is the SMILES notation for benzoyl 3-tert-butylbenzoate?
The canonical SMILES for benzoyl 3-tert-butylbenzoate is CC(C)(C)c1cccc(C(=O)OC(=O)c2ccccc2)c1.
What is the InChIKey of benzoyl 3-tert-butylbenzoate?
The InChIKey is ZOZAIYYOPLDOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-18(2,3)15-11-7-10-14(12-15)17(20)21-16(19)13-8-5-4-6-9-13/h4-12H,1-3H3.
What are the key properties of benzoyl 3-tert-butylbenzoate?
benzoyl 3-tert-butylbenzoate has a molecular weight of 282.34 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl 3-tert-butylbenzoate is sourced from PubChem (CID 174291385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).