benzoyl 2,5-dimethylbenzoate

C16H14O3 — CID 87941827

IUPACbenzoyl 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OC(=O)c2ccccc2)c1
InChIInChI=1S/C16H14O3/c1-11-8-9-12(2)14(10-11)16(18)19-15(17)13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKeyMGWUOLRLVWRKDK-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.30
Rot. Bonds2

About benzoyl 2,5-dimethylbenzoate

benzoyl 2,5-dimethylbenzoate (PubChem CID 87941827) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is benzoyl 2,5-dimethylbenzoate.

Molecular Properties

Compound Namebenzoyl 2,5-dimethylbenzoate
PubChem CID87941827
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Namebenzoyl 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OC(=O)c2ccccc2)c1
InChIInChI=1S/C16H14O3/c1-11-8-9-12(2)14(10-11)16(18)19-15(17)13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKeyMGWUOLRLVWRKDK-UHFFFAOYSA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.30
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

[[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate
CID 2952842
5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid
CID 141440230
benzoyloxycarbonyl 2-ethyl-4-methylbenzoate
CID 175113899
[(E)-2-benzoyloxy-1,2-bis(2-methylphenyl)ethenyl] benzoate
CID 134263023
nitroso 2,5-dimethylbenzoate
CID 175399120
[3-(2,5-dimethylbenzoyl)phenyl]-phenylmethanone
CID 90191697
(2-benzamido-2-oxoethyl) 2,5-dimethylbenzoate
CID 2519727
benzoyl benzoate;methylperoxymethane
CID 88758305
[(E)-2-benzoyloxy-1,2-bis(4-methylphenyl)ethenyl] benzoate
CID 122517190
(Z)-1,2-bis(2,5-dimethylphenyl)ethene-1,2-diol
CID 126634568
(2-amino-2-oxo-1-phenylethyl) 2,5-dimethylbenzoate
CID 42886743
(4-methoxycarbonylphenyl) 2,5-dimethylbenzoate
CID 7956904

Frequently Asked Questions

What is the IUPAC name of benzoyl 2,5-dimethylbenzoate?
The IUPAC name of benzoyl 2,5-dimethylbenzoate (CID 87941827) is benzoyl 2,5-dimethylbenzoate.
What is the SMILES notation for benzoyl 2,5-dimethylbenzoate?
The canonical SMILES for benzoyl 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OC(=O)c2ccccc2)c1.
What is the InChIKey of benzoyl 2,5-dimethylbenzoate?
The InChIKey is MGWUOLRLVWRKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-11-8-9-12(2)14(10-11)16(18)19-15(17)13-6-4-3-5-7-13/h3-10H,1-2H3.
What are the key properties of benzoyl 2,5-dimethylbenzoate?
benzoyl 2,5-dimethylbenzoate has a molecular weight of 254.28 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl 2,5-dimethylbenzoate is sourced from PubChem (CID 87941827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).