1-acetyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one

C9H10O4 — CID 14952261

IUPAC1-acetyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
SMILESCC(=O)C1=C(C)C(=O)C12OCCO2
InChIInChI=1S/C9H10O4/c1-5-7(6(2)10)9(8(5)11)12-3-4-13-9/h3-4H2,1-2H3
InChIKeyRCIMPWBPXGVWKV-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.22
Rot. Bonds1

About 1-acetyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one

1-acetyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one (PubChem CID 14952261) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 1-acetyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one.

Molecular Properties

Compound Name1-acetyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
PubChem CID14952261
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name1-acetyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
SMILESCC(=O)C1=C(C)C(=O)C12OCCO2
InChIInChI=1S/C9H10O4/c1-5-7(6(2)10)9(8(5)11)12-3-4-13-9/h3-4H2,1-2H3
InChIKeyRCIMPWBPXGVWKV-UHFFFAOYSA-N
XLogP0.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6aR)-6-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 124196164
(3aR,6aR)-6-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 134195798
1-Butyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 11138034
2-Butyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14715019
2-Butyl-1-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14715043
2-Methyl-1-(2-methylpropanoyl)-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14952262
1,2-Dimethyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 45083077

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one?
The IUPAC name of 1-acetyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one (CID 14952261) is 1-acetyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one.
What is the SMILES notation for 1-acetyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one?
The canonical SMILES for 1-acetyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one is CC(=O)C1=C(C)C(=O)C12OCCO2.
What is the InChIKey of 1-acetyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one?
The InChIKey is RCIMPWBPXGVWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-5-7(6(2)10)9(8(5)11)12-3-4-13-9/h3-4H2,1-2H3.
What are the key properties of 1-acetyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one?
1-acetyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one has a molecular weight of 182.17 g/mol, XLogP of 0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one is sourced from PubChem (CID 14952261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).