(2-acetyl-4,6-dimethylphenyl) 4-methylbenzoate

C18H18O3 — CID 13190826

IUPAC(2-acetyl-4,6-dimethylphenyl) 4-methylbenzoate
SMILESCC(=O)c1cc(C)cc(C)c1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18O3/c1-11-5-7-15(8-6-11)18(20)21-17-13(3)9-12(2)10-16(17)14(4)19/h5-10H,1-4H3
InChIKeyLPVJIUXGVUYOKO-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.03
Rot. Bonds3

About (2-acetyl-4,6-dimethylphenyl) 4-methylbenzoate

(2-acetyl-4,6-dimethylphenyl) 4-methylbenzoate (PubChem CID 13190826) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2-acetyl-4,6-dimethylphenyl) 4-methylbenzoate.

Molecular Properties

Compound Name(2-acetyl-4,6-dimethylphenyl) 4-methylbenzoate
PubChem CID13190826
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(2-acetyl-4,6-dimethylphenyl) 4-methylbenzoate
SMILESCC(=O)c1cc(C)cc(C)c1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18O3/c1-11-5-7-15(8-6-11)18(20)21-17-13(3)9-12(2)10-16(17)14(4)19/h5-10H,1-4H3
InChIKeyLPVJIUXGVUYOKO-UHFFFAOYSA-N
XLogP4.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-benzoyl-4,6-dimethylphenyl) benzoate
CID 141250028
(6-acetyl-2-cyano-3,4-dimethylphenyl) 4-methylbenzoate
CID 71484702
(2-acetyl-4-methyl-6-propanoylphenyl) 4-chlorobenzoate
CID 11046197
(4-cyano-2,6-dimethylphenyl) 4-methylbenzoate
CID 129452062
(2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate
CID 23741616
2-acetyloxy-3,5-dimethylbenzoic acid
CID 50883231
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(2,4,6-trimethylphenyl) furan-3-carboxylate
CID 134061405
1-(3,5-dimethyl-2-phenylmethoxyphenyl)ethanone
CID 70039438
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
1-(4-methylphenyl)-2-(2,4,6-trimethylphenoxy)ethanone
CID 63566170
(4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate
CID 129450729

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-4,6-dimethylphenyl) 4-methylbenzoate?
The IUPAC name of (2-acetyl-4,6-dimethylphenyl) 4-methylbenzoate (CID 13190826) is (2-acetyl-4,6-dimethylphenyl) 4-methylbenzoate.
What is the SMILES notation for (2-acetyl-4,6-dimethylphenyl) 4-methylbenzoate?
The canonical SMILES for (2-acetyl-4,6-dimethylphenyl) 4-methylbenzoate is CC(=O)c1cc(C)cc(C)c1OC(=O)c1ccc(C)cc1.
What is the InChIKey of (2-acetyl-4,6-dimethylphenyl) 4-methylbenzoate?
The InChIKey is LPVJIUXGVUYOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-11-5-7-15(8-6-11)18(20)21-17-13(3)9-12(2)10-16(17)14(4)19/h5-10H,1-4H3.
What are the key properties of (2-acetyl-4,6-dimethylphenyl) 4-methylbenzoate?
(2-acetyl-4,6-dimethylphenyl) 4-methylbenzoate has a molecular weight of 282.34 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-4,6-dimethylphenyl) 4-methylbenzoate is sourced from PubChem (CID 13190826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).