3-(2-methylpropanoyl)-1,8-dioxaspiro[4.5]dec-3-en-2-one

C12H16O4 — CID 66762855

IUPAC3-(2-methylpropanoyl)-1,8-dioxaspiro[4.5]dec-3-en-2-one
SMILESCC(C)C(=O)C1=CC2(CCOCC2)OC1=O
InChIInChI=1S/C12H16O4/c1-8(2)10(13)9-7-12(16-11(9)14)3-5-15-6-4-12/h7-8H,3-6H2,1-2H3
InChIKeyVFDFOVCJWMDXFC-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.24
Rot. Bonds2

About 3-(2-methylpropanoyl)-1,8-dioxaspiro[4.5]dec-3-en-2-one

3-(2-methylpropanoyl)-1,8-dioxaspiro[4.5]dec-3-en-2-one (PubChem CID 66762855) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-(2-methylpropanoyl)-1,8-dioxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(2-methylpropanoyl)-1,8-dioxaspiro[4.5]dec-3-en-2-one
PubChem CID66762855
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-(2-methylpropanoyl)-1,8-dioxaspiro[4.5]dec-3-en-2-one
SMILESCC(C)C(=O)C1=CC2(CCOCC2)OC1=O
InChIInChI=1S/C12H16O4/c1-8(2)10(13)9-7-12(16-11(9)14)3-5-15-6-4-12/h7-8H,3-6H2,1-2H3
InChIKeyVFDFOVCJWMDXFC-UHFFFAOYSA-N
XLogP1.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropanoyl)-1,8-dioxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(2-methylpropanoyl)-1,8-dioxaspiro[4.5]dec-3-en-2-one (CID 66762855) is 3-(2-methylpropanoyl)-1,8-dioxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(2-methylpropanoyl)-1,8-dioxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(2-methylpropanoyl)-1,8-dioxaspiro[4.5]dec-3-en-2-one is CC(C)C(=O)C1=CC2(CCOCC2)OC1=O.
What is the InChIKey of 3-(2-methylpropanoyl)-1,8-dioxaspiro[4.5]dec-3-en-2-one?
The InChIKey is VFDFOVCJWMDXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(2)10(13)9-7-12(16-11(9)14)3-5-15-6-4-12/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-(2-methylpropanoyl)-1,8-dioxaspiro[4.5]dec-3-en-2-one?
3-(2-methylpropanoyl)-1,8-dioxaspiro[4.5]dec-3-en-2-one has a molecular weight of 224.26 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropanoyl)-1,8-dioxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 66762855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).