1-(4-acetyloxan-4-yl)ethanone

C9H14O3 — CID 22944358

IUPAC1-(4-acetyloxan-4-yl)ethanone
SMILESCC(=O)C1(C(C)=O)CCOCC1
InChIInChI=1S/C9H14O3/c1-7(10)9(8(2)11)3-5-12-6-4-9/h3-6H2,1-2H3
InChIKeyCCRDIRZYIAVKBC-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.96
Rot. Bonds2

About 1-(4-acetyloxan-4-yl)ethanone

1-(4-acetyloxan-4-yl)ethanone (PubChem CID 22944358) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-(4-acetyloxan-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-acetyloxan-4-yl)ethanone
PubChem CID22944358
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1-(4-acetyloxan-4-yl)ethanone
SMILESCC(=O)C1(C(C)=O)CCOCC1
InChIInChI=1S/C9H14O3/c1-7(10)9(8(2)11)3-5-12-6-4-9/h3-6H2,1-2H3
InChIKeyCCRDIRZYIAVKBC-UHFFFAOYSA-N
XLogP0.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(4-acetyloxan-4-yl)ethanone?
The IUPAC name of 1-(4-acetyloxan-4-yl)ethanone (CID 22944358) is 1-(4-acetyloxan-4-yl)ethanone.
What is the SMILES notation for 1-(4-acetyloxan-4-yl)ethanone?
The canonical SMILES for 1-(4-acetyloxan-4-yl)ethanone is CC(=O)C1(C(C)=O)CCOCC1.
What is the InChIKey of 1-(4-acetyloxan-4-yl)ethanone?
The InChIKey is CCRDIRZYIAVKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(10)9(8(2)11)3-5-12-6-4-9/h3-6H2,1-2H3.
What are the key properties of 1-(4-acetyloxan-4-yl)ethanone?
1-(4-acetyloxan-4-yl)ethanone has a molecular weight of 170.21 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyloxan-4-yl)ethanone is sourced from PubChem (CID 22944358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).