(2-ethylbenzoyl) 2-ethylbenzoate

C18H18O3 — CID 15761038

IUPAC(2-ethylbenzoyl) 2-ethylbenzoate
SMILESCCc1ccccc1C(=O)OC(=O)c1ccccc1CC
InChIInChI=1S/C18H18O3/c1-3-13-9-5-7-11-15(13)17(19)21-18(20)16-12-8-6-10-14(16)4-2/h5-12H,3-4H2,1-2H3
InChIKeyBNRHUPHXILDENH-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.81
Rot. Bonds4

About (2-ethylbenzoyl) 2-ethylbenzoate

(2-ethylbenzoyl) 2-ethylbenzoate (PubChem CID 15761038) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2-ethylbenzoyl) 2-ethylbenzoate.

Molecular Properties

Compound Name(2-ethylbenzoyl) 2-ethylbenzoate
PubChem CID15761038
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(2-ethylbenzoyl) 2-ethylbenzoate
SMILESCCc1ccccc1C(=O)OC(=O)c1ccccc1CC
InChIInChI=1S/C18H18O3/c1-3-13-9-5-7-11-15(13)17(19)21-18(20)16-12-8-6-10-14(16)4-2/h5-12H,3-4H2,1-2H3
InChIKeyBNRHUPHXILDENH-UHFFFAOYSA-N
XLogP3.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.81
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

CID 174739089
CID 174739089
propanoyloxycarbonyl 2-ethylbenzoate
CID 175104015
CID 161393791
CID 161393791
bis(2-butylbenzoyl) benzene-1,2-dicarboxylate
CID 87505801
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
propan-2-yl 2-ethylbenzenecarboperoxoate
CID 90357464
2-acetyloxyethyl 2-ethylbenzoate
CID 91495650
2-ethyl-6-(3-ethyl-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid
CID 129051103
2-ethylbenzoic acid;tungsten
CID 23518478
(2,5-diethylbenzoyl) 2,5-diethylbenzoate
CID 150438529
2-methylbutyl 2-ethylbenzoate
CID 175585284
barium(2+);bis(2-ethylbenzoate)
CID 101299927

Frequently Asked Questions

What is the IUPAC name of (2-ethylbenzoyl) 2-ethylbenzoate?
The IUPAC name of (2-ethylbenzoyl) 2-ethylbenzoate (CID 15761038) is (2-ethylbenzoyl) 2-ethylbenzoate.
What is the SMILES notation for (2-ethylbenzoyl) 2-ethylbenzoate?
The canonical SMILES for (2-ethylbenzoyl) 2-ethylbenzoate is CCc1ccccc1C(=O)OC(=O)c1ccccc1CC.
What is the InChIKey of (2-ethylbenzoyl) 2-ethylbenzoate?
The InChIKey is BNRHUPHXILDENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-3-13-9-5-7-11-15(13)17(19)21-18(20)16-12-8-6-10-14(16)4-2/h5-12H,3-4H2,1-2H3.
What are the key properties of (2-ethylbenzoyl) 2-ethylbenzoate?
(2-ethylbenzoyl) 2-ethylbenzoate has a molecular weight of 282.34 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylbenzoyl) 2-ethylbenzoate is sourced from PubChem (CID 15761038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).