propanoyloxycarbonyl 2-ethylbenzoate

C13H14O5 — CID 175104015

IUPACpropanoyloxycarbonyl 2-ethylbenzoate
SMILESCCC(=O)OC(=O)OC(=O)c1ccccc1CC
InChIInChI=1S/C13H14O5/c1-3-9-7-5-6-8-10(9)12(15)18-13(16)17-11(14)4-2/h5-8H,3-4H2,1-2H3
InChIKeyWWYCQYWWECTPPJ-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.48
Rot. Bonds3

About propanoyloxycarbonyl 2-ethylbenzoate

propanoyloxycarbonyl 2-ethylbenzoate (PubChem CID 175104015) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is propanoyloxycarbonyl 2-ethylbenzoate.

Molecular Properties

Compound Namepropanoyloxycarbonyl 2-ethylbenzoate
PubChem CID175104015
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namepropanoyloxycarbonyl 2-ethylbenzoate
SMILESCCC(=O)OC(=O)OC(=O)c1ccccc1CC
InChIInChI=1S/C13H14O5/c1-3-9-7-5-6-8-10(9)12(15)18-13(16)17-11(14)4-2/h5-8H,3-4H2,1-2H3
InChIKeyWWYCQYWWECTPPJ-UHFFFAOYSA-N
XLogP2.48
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-ethylbenzoyl) 2-ethylbenzoate
CID 15761038
CID 174739089
CID 174739089
CID 161393791
CID 161393791
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
methyl 2-(propanoyloxymethyl)benzoate
CID 20717774
benzoyloxycarbonyl 2-ethyl-4-methylbenzoate
CID 175113899
propan-2-yl 2-ethylbenzenecarboperoxoate
CID 90357464
bis(2-butylbenzoyl) benzene-1,2-dicarboxylate
CID 87505801
2-acetyloxyethyl 2-ethylbenzoate
CID 91495650
2-ethylbenzoic acid;tungsten
CID 23518478
2-methylbutyl 2-ethylbenzoate
CID 175585284
2-ethylbenzenecarbothioyl chloride
CID 23333077

Frequently Asked Questions

What is the IUPAC name of propanoyloxycarbonyl 2-ethylbenzoate?
The IUPAC name of propanoyloxycarbonyl 2-ethylbenzoate (CID 175104015) is propanoyloxycarbonyl 2-ethylbenzoate.
What is the SMILES notation for propanoyloxycarbonyl 2-ethylbenzoate?
The canonical SMILES for propanoyloxycarbonyl 2-ethylbenzoate is CCC(=O)OC(=O)OC(=O)c1ccccc1CC.
What is the InChIKey of propanoyloxycarbonyl 2-ethylbenzoate?
The InChIKey is WWYCQYWWECTPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-3-9-7-5-6-8-10(9)12(15)18-13(16)17-11(14)4-2/h5-8H,3-4H2,1-2H3.
What are the key properties of propanoyloxycarbonyl 2-ethylbenzoate?
propanoyloxycarbonyl 2-ethylbenzoate has a molecular weight of 250.25 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyloxycarbonyl 2-ethylbenzoate is sourced from PubChem (CID 175104015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).