1-(4-acetyloxan-4-yl)propan-1-one

C10H16O3 — CID 58816646

IUPAC1-(4-acetyloxan-4-yl)propan-1-one
SMILESCCC(=O)C1(C(C)=O)CCOCC1
InChIInChI=1S/C10H16O3/c1-3-9(12)10(8(2)11)4-6-13-7-5-10/h3-7H2,1-2H3
InChIKeyWQJULVFSTZEYBQ-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.35
Rot. Bonds3

About 1-(4-acetyloxan-4-yl)propan-1-one

1-(4-acetyloxan-4-yl)propan-1-one (PubChem CID 58816646) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 1-(4-acetyloxan-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-acetyloxan-4-yl)propan-1-one
PubChem CID58816646
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name1-(4-acetyloxan-4-yl)propan-1-one
SMILESCCC(=O)C1(C(C)=O)CCOCC1
InChIInChI=1S/C10H16O3/c1-3-9(12)10(8(2)11)4-6-13-7-5-10/h3-7H2,1-2H3
InChIKeyWQJULVFSTZEYBQ-UHFFFAOYSA-N
XLogP1.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.35
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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Related Compounds

1-(2-Methyloxan-4-yl)ethan-1-one
CID 66437009
7-Oxaspiro[3.5]nonan-1-one
CID 71744025
3-Ethyl-3-methyloxan-4-one
CID 137964367
1-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)ethan-1-one
CID 3749982
7-Oxaspiro[3.5]nonane-1,3-dione
CID 21919702
1-(Oxan-4-yl)propan-1-one
CID 345647
Ethane;1-(4-methyloxan-4-yl)ethanone
CID 143064162
Ethane;1-(oxan-4-yl)propan-2-one
CID 143522317
Ethane;1-(oxan-4-yl)propan-1-one
CID 144153649
2-Methyl-1-(tetrahydro-2H-pyran-4-yl)propan-1-one
CID 20635093
2-Methyl-7-oxaspiro[3.5]nonane-1,3-dione
CID 21919514
1-(4-Acetyloxan-4-yl)ethanone
CID 22944358

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyloxan-4-yl)propan-1-one?
The IUPAC name of 1-(4-acetyloxan-4-yl)propan-1-one (CID 58816646) is 1-(4-acetyloxan-4-yl)propan-1-one.
What is the SMILES notation for 1-(4-acetyloxan-4-yl)propan-1-one?
The canonical SMILES for 1-(4-acetyloxan-4-yl)propan-1-one is CCC(=O)C1(C(C)=O)CCOCC1.
What is the InChIKey of 1-(4-acetyloxan-4-yl)propan-1-one?
The InChIKey is WQJULVFSTZEYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-9(12)10(8(2)11)4-6-13-7-5-10/h3-7H2,1-2H3.
What are the key properties of 1-(4-acetyloxan-4-yl)propan-1-one?
1-(4-acetyloxan-4-yl)propan-1-one has a molecular weight of 184.23 g/mol, XLogP of 1.35, 3 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)propan-1-one is sourced from PubChem (CID 58816646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).