ethyl 3-acetyloxybutanoate

C8H14O4 — CID 537574

IUPACethyl 3-acetyloxybutanoate
SMILESCCOC(=O)CC(C)OC(C)=O
InChIInChI=1S/C8H14O4/c1-4-11-8(10)5-6(2)12-7(3)9/h6H,4-5H2,1-3H3
InChIKeyJFWYJXYRFBRWSH-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.89
Rot. Bonds4

About ethyl 3-acetyloxybutanoate

ethyl 3-acetyloxybutanoate (PubChem CID 537574) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is ethyl 3-acetyloxybutanoate.

Molecular Properties

Compound Nameethyl 3-acetyloxybutanoate
PubChem CID537574
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Nameethyl 3-acetyloxybutanoate
SMILESCCOC(=O)CC(C)OC(C)=O
InChIInChI=1S/C8H14O4/c1-4-11-8(10)5-6(2)12-7(3)9/h6H,4-5H2,1-3H3
InChIKeyJFWYJXYRFBRWSH-UHFFFAOYSA-N
XLogP0.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyloxybutanoate?
The IUPAC name of ethyl 3-acetyloxybutanoate (CID 537574) is ethyl 3-acetyloxybutanoate.
What is the SMILES notation for ethyl 3-acetyloxybutanoate?
The canonical SMILES for ethyl 3-acetyloxybutanoate is CCOC(=O)CC(C)OC(C)=O.
What is the InChIKey of ethyl 3-acetyloxybutanoate?
The InChIKey is JFWYJXYRFBRWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-4-11-8(10)5-6(2)12-7(3)9/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 3-acetyloxybutanoate?
ethyl 3-acetyloxybutanoate has a molecular weight of 174.20 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyloxybutanoate is sourced from PubChem (CID 537574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).