ethyl 3-(3-oxobutanoyloxy)butanoate

C10H16O5 — CID 45258397

IUPACethyl 3-(3-oxobutanoyloxy)butanoate
SMILESCCOC(=O)CC(C)OC(=O)CC(C)=O
InChIInChI=1S/C10H16O5/c1-4-14-9(12)6-8(3)15-10(13)5-7(2)11/h8H,4-6H2,1-3H3
InChIKeyWPGOUBLWFXCHND-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.85
Rot. Bonds6

About ethyl 3-(3-oxobutanoyloxy)butanoate

ethyl 3-(3-oxobutanoyloxy)butanoate (PubChem CID 45258397) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is ethyl 3-(3-oxobutanoyloxy)butanoate.

Molecular Properties

Compound Nameethyl 3-(3-oxobutanoyloxy)butanoate
PubChem CID45258397
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Nameethyl 3-(3-oxobutanoyloxy)butanoate
SMILESCCOC(=O)CC(C)OC(=O)CC(C)=O
InChIInChI=1S/C10H16O5/c1-4-14-9(12)6-8(3)15-10(13)5-7(2)11/h8H,4-6H2,1-3H3
InChIKeyWPGOUBLWFXCHND-UHFFFAOYSA-N
XLogP0.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.85
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-oxobutanoyloxy)butanoate?
The IUPAC name of ethyl 3-(3-oxobutanoyloxy)butanoate (CID 45258397) is ethyl 3-(3-oxobutanoyloxy)butanoate.
What is the SMILES notation for ethyl 3-(3-oxobutanoyloxy)butanoate?
The canonical SMILES for ethyl 3-(3-oxobutanoyloxy)butanoate is CCOC(=O)CC(C)OC(=O)CC(C)=O.
What is the InChIKey of ethyl 3-(3-oxobutanoyloxy)butanoate?
The InChIKey is WPGOUBLWFXCHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-14-9(12)6-8(3)15-10(13)5-7(2)11/h8H,4-6H2,1-3H3.
What are the key properties of ethyl 3-(3-oxobutanoyloxy)butanoate?
ethyl 3-(3-oxobutanoyloxy)butanoate has a molecular weight of 216.23 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-oxobutanoyloxy)butanoate is sourced from PubChem (CID 45258397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).