(3,5-dimethylbenzoyl) 3,5-dimethylbenzoate

C18H18O3 — CID 11780991

IUPAC(3,5-dimethylbenzoyl) 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OC(=O)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C18H18O3/c1-11-5-12(2)8-15(7-11)17(19)21-18(20)16-9-13(3)6-14(4)10-16/h5-10H,1-4H3
InChIKeyAOSWHQDEXHYBMJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.92
Rot. Bonds2

About (3,5-dimethylbenzoyl) 3,5-dimethylbenzoate

(3,5-dimethylbenzoyl) 3,5-dimethylbenzoate (PubChem CID 11780991) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (3,5-dimethylbenzoyl) 3,5-dimethylbenzoate.

Molecular Properties

Compound Name(3,5-dimethylbenzoyl) 3,5-dimethylbenzoate
PubChem CID11780991
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(3,5-dimethylbenzoyl) 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OC(=O)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C18H18O3/c1-11-5-12(2)8-15(7-11)17(19)21-18(20)16-9-13(3)6-14(4)10-16/h5-10H,1-4H3
InChIKeyAOSWHQDEXHYBMJ-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3,5-dimethylbenzoyl) 3,5-dimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(3,5-dimethylphenyl)methanone
CID 15640171
propan-2-yl 3,5-dimethylbenzenecarboperoxoate
CID 173265568
bis(trimethylsilyl) 5-methylbenzene-1,3-dicarboxylate
CID 91741915
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
1-(3,5-dimethylbenzoyl)peroxypropyl 3,5-dimethylbenzenecarboperoxoate
CID 173266460
chloro 3-hydroxy-5-methylbenzoate
CID 174357557
(3,5-dibromobenzoyl) 3,5-dibromobenzoate
CID 101290900
benzyl 3,5-dimethylbenzoate
CID 54359872
[2-(dimethylamino)-2-methylpropyl] 3,5-dimethylbenzoate
CID 71391256
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638
methyl 3-bromo-5-methylbenzenecarboperoxoate
CID 166686866

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylbenzoyl) 3,5-dimethylbenzoate?
The IUPAC name of (3,5-dimethylbenzoyl) 3,5-dimethylbenzoate (CID 11780991) is (3,5-dimethylbenzoyl) 3,5-dimethylbenzoate.
What is the SMILES notation for (3,5-dimethylbenzoyl) 3,5-dimethylbenzoate?
The canonical SMILES for (3,5-dimethylbenzoyl) 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OC(=O)c2cc(C)cc(C)c2)c1.
What is the InChIKey of (3,5-dimethylbenzoyl) 3,5-dimethylbenzoate?
The InChIKey is AOSWHQDEXHYBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-11-5-12(2)8-15(7-11)17(19)21-18(20)16-9-13(3)6-14(4)10-16/h5-10H,1-4H3.
What are the key properties of (3,5-dimethylbenzoyl) 3,5-dimethylbenzoate?
(3,5-dimethylbenzoyl) 3,5-dimethylbenzoate has a molecular weight of 282.34 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylbenzoyl) 3,5-dimethylbenzoate is sourced from PubChem (CID 11780991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).