1-acetyloxyethyl 3-oxohexanoate

C10H16O5 — CID 89223046

IUPAC1-acetyloxyethyl 3-oxohexanoate
SMILESCCCC(=O)CC(=O)OC(C)OC(C)=O
InChIInChI=1S/C10H16O5/c1-4-5-9(12)6-10(13)15-8(3)14-7(2)11/h8H,4-6H2,1-3H3
InChIKeyODJHCKGTIZFORE-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.20
Rot. Bonds6

About 1-acetyloxyethyl 3-oxohexanoate

1-acetyloxyethyl 3-oxohexanoate (PubChem CID 89223046) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 1-acetyloxyethyl 3-oxohexanoate.

Molecular Properties

Compound Name1-acetyloxyethyl 3-oxohexanoate
PubChem CID89223046
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name1-acetyloxyethyl 3-oxohexanoate
SMILESCCCC(=O)CC(=O)OC(C)OC(C)=O
InChIInChI=1S/C10H16O5/c1-4-5-9(12)6-10(13)15-8(3)14-7(2)11/h8H,4-6H2,1-3H3
InChIKeyODJHCKGTIZFORE-UHFFFAOYSA-N
XLogP1.20
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 ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl 3-oxohexanoate?
The IUPAC name of 1-acetyloxyethyl 3-oxohexanoate (CID 89223046) is 1-acetyloxyethyl 3-oxohexanoate.
What is the SMILES notation for 1-acetyloxyethyl 3-oxohexanoate?
The canonical SMILES for 1-acetyloxyethyl 3-oxohexanoate is CCCC(=O)CC(=O)OC(C)OC(C)=O.
What is the InChIKey of 1-acetyloxyethyl 3-oxohexanoate?
The InChIKey is ODJHCKGTIZFORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-5-9(12)6-10(13)15-8(3)14-7(2)11/h8H,4-6H2,1-3H3.
What are the key properties of 1-acetyloxyethyl 3-oxohexanoate?
1-acetyloxyethyl 3-oxohexanoate has a molecular weight of 216.23 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyethyl 3-oxohexanoate is sourced from PubChem (CID 89223046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).