1-(5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethanone

C9H14O4 — CID 13432325

IUPAC1-(5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethanone
SMILESCC(=O)C1OC(C)(C)OC1C(C)=O
InChIInChI=1S/C9H14O4/c1-5(10)7-8(6(2)11)13-9(3,4)12-7/h7-8H,1-4H3
InChIKeyVFHYIGPSQRUTEW-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.68
Rot. Bonds2

About 1-(5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethanone

1-(5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethanone (PubChem CID 13432325) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-(5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethanone.

Molecular Properties

Compound Name1-(5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethanone
PubChem CID13432325
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name1-(5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethanone
SMILESCC(=O)C1OC(C)(C)OC1C(C)=O
InChIInChI=1S/C9H14O4/c1-5(10)7-8(6(2)11)13-9(3,4)12-7/h7-8H,1-4H3
InChIKeyVFHYIGPSQRUTEW-UHFFFAOYSA-N
XLogP0.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethanone?
The IUPAC name of 1-(5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethanone (CID 13432325) is 1-(5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethanone.
What is the SMILES notation for 1-(5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethanone?
The canonical SMILES for 1-(5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethanone is CC(=O)C1OC(C)(C)OC1C(C)=O.
What is the InChIKey of 1-(5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethanone?
The InChIKey is VFHYIGPSQRUTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-5(10)7-8(6(2)11)13-9(3,4)12-7/h7-8H,1-4H3.
What are the key properties of 1-(5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethanone?
1-(5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethanone has a molecular weight of 186.21 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethanone is sourced from PubChem (CID 13432325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).