(3-methylbenzoyl) 2-ethyl-4-hydroxy-3-methylbenzoate

C18H18O4 — CID 171478324

IUPAC(3-methylbenzoyl) 2-ethyl-4-hydroxy-3-methylbenzoate
SMILESCCc1c(C(=O)OC(=O)c2cccc(C)c2)ccc(O)c1C
InChIInChI=1S/C18H18O4/c1-4-14-12(3)16(19)9-8-15(14)18(21)22-17(20)13-7-5-6-11(2)10-13/h5-10,19H,4H2,1-3H3
InChIKeyADMURQXAFWWQML-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.57
Rot. Bonds3

About (3-methylbenzoyl) 2-ethyl-4-hydroxy-3-methylbenzoate

(3-methylbenzoyl) 2-ethyl-4-hydroxy-3-methylbenzoate (PubChem CID 171478324) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (3-methylbenzoyl) 2-ethyl-4-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name(3-methylbenzoyl) 2-ethyl-4-hydroxy-3-methylbenzoate
PubChem CID171478324
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(3-methylbenzoyl) 2-ethyl-4-hydroxy-3-methylbenzoate
SMILESCCc1c(C(=O)OC(=O)c2cccc(C)c2)ccc(O)c1C
InChIInChI=1S/C18H18O4/c1-4-14-12(3)16(19)9-8-15(14)18(21)22-17(20)13-7-5-6-11(2)10-13/h5-10,19H,4H2,1-3H3
InChIKeyADMURQXAFWWQML-UHFFFAOYSA-N
XLogP3.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methylbenzoyl) 2-ethyl-4-hydroxy-3-methylbenzoate?
The IUPAC name of (3-methylbenzoyl) 2-ethyl-4-hydroxy-3-methylbenzoate (CID 171478324) is (3-methylbenzoyl) 2-ethyl-4-hydroxy-3-methylbenzoate.
What is the SMILES notation for (3-methylbenzoyl) 2-ethyl-4-hydroxy-3-methylbenzoate?
The canonical SMILES for (3-methylbenzoyl) 2-ethyl-4-hydroxy-3-methylbenzoate is CCc1c(C(=O)OC(=O)c2cccc(C)c2)ccc(O)c1C.
What is the InChIKey of (3-methylbenzoyl) 2-ethyl-4-hydroxy-3-methylbenzoate?
The InChIKey is ADMURQXAFWWQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-4-14-12(3)16(19)9-8-15(14)18(21)22-17(20)13-7-5-6-11(2)10-13/h5-10,19H,4H2,1-3H3.
What are the key properties of (3-methylbenzoyl) 2-ethyl-4-hydroxy-3-methylbenzoate?
(3-methylbenzoyl) 2-ethyl-4-hydroxy-3-methylbenzoate has a molecular weight of 298.34 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylbenzoyl) 2-ethyl-4-hydroxy-3-methylbenzoate is sourced from PubChem (CID 171478324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).