2-acetyloxyethyl 2-ethylbenzoate

C13H16O4 — CID 91495650

IUPAC2-acetyloxyethyl 2-ethylbenzoate
SMILESCCc1ccccc1C(=O)OCCOC(C)=O
InChIInChI=1S/C13H16O4/c1-3-11-6-4-5-7-12(11)13(15)17-9-8-16-10(2)14/h4-7H,3,8-9H2,1-2H3
InChIKeyZKWRUSLVUXJRHM-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.97
Rot. Bonds5

About 2-acetyloxyethyl 2-ethylbenzoate

2-acetyloxyethyl 2-ethylbenzoate (PubChem CID 91495650) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-acetyloxyethyl 2-ethylbenzoate.

Molecular Properties

Compound Name2-acetyloxyethyl 2-ethylbenzoate
PubChem CID91495650
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-acetyloxyethyl 2-ethylbenzoate
SMILESCCc1ccccc1C(=O)OCCOC(C)=O
InChIInChI=1S/C13H16O4/c1-3-11-6-4-5-7-12(11)13(15)17-9-8-16-10(2)14/h4-7H,3,8-9H2,1-2H3
InChIKeyZKWRUSLVUXJRHM-UHFFFAOYSA-N
XLogP1.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;ethyl 2-ethylbenzoate
CID 162337312
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
(2-ethylbenzoyl) 2-ethylbenzoate
CID 15761038
butyl 2-propylbenzoate
CID 20558593
octyl 2-propylbenzoate
CID 20558589
2-methylbutyl 2-ethylbenzoate
CID 175585284
propyl 2-(methoxymethyl)benzoate
CID 78862382
CID 161393791
CID 161393791
2-acetyloxyethyl 2-phosphonooxybenzoate
CID 58511809
2-naphthalen-1-ylethyl acetate
CID 592920
carbonic acid;ethyl 2-propylbenzoate
CID 174721035
2-(diethylamino)ethyl 2-(2-oxopropyl)benzoate;hydrochloride
CID 159121513

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl 2-ethylbenzoate?
The IUPAC name of 2-acetyloxyethyl 2-ethylbenzoate (CID 91495650) is 2-acetyloxyethyl 2-ethylbenzoate.
What is the SMILES notation for 2-acetyloxyethyl 2-ethylbenzoate?
The canonical SMILES for 2-acetyloxyethyl 2-ethylbenzoate is CCc1ccccc1C(=O)OCCOC(C)=O.
What is the InChIKey of 2-acetyloxyethyl 2-ethylbenzoate?
The InChIKey is ZKWRUSLVUXJRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-11-6-4-5-7-12(11)13(15)17-9-8-16-10(2)14/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 2-acetyloxyethyl 2-ethylbenzoate?
2-acetyloxyethyl 2-ethylbenzoate has a molecular weight of 236.27 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl 2-ethylbenzoate is sourced from PubChem (CID 91495650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).