7-methyl-1,4-dioxaspiro[2.4]heptan-5-one

C6H8O3 — CID 535523

IUPAC7-methyl-1,4-dioxaspiro[2.4]heptan-5-one
SMILESCC1CC(=O)OC12CO2
InChIInChI=1S/C6H8O3/c1-4-2-5(7)9-6(4)3-8-6/h4H,2-3H2,1H3
InChIKeyCRDVOLPCGSIZKD-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.30
Rot. Bonds

About 7-methyl-1,4-dioxaspiro[2.4]heptan-5-one

7-methyl-1,4-dioxaspiro[2.4]heptan-5-one (PubChem CID 535523) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 7-methyl-1,4-dioxaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name7-methyl-1,4-dioxaspiro[2.4]heptan-5-one
PubChem CID535523
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name7-methyl-1,4-dioxaspiro[2.4]heptan-5-one
SMILESCC1CC(=O)OC12CO2
InChIInChI=1S/C6H8O3/c1-4-2-5(7)9-6(4)3-8-6/h4H,2-3H2,1H3
InChIKeyCRDVOLPCGSIZKD-UHFFFAOYSA-N
XLogP0.30
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,4-dioxaspiro[2.4]heptan-5-one?
The IUPAC name of 7-methyl-1,4-dioxaspiro[2.4]heptan-5-one (CID 535523) is 7-methyl-1,4-dioxaspiro[2.4]heptan-5-one.
What is the SMILES notation for 7-methyl-1,4-dioxaspiro[2.4]heptan-5-one?
The canonical SMILES for 7-methyl-1,4-dioxaspiro[2.4]heptan-5-one is CC1CC(=O)OC12CO2.
What is the InChIKey of 7-methyl-1,4-dioxaspiro[2.4]heptan-5-one?
The InChIKey is CRDVOLPCGSIZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-4-2-5(7)9-6(4)3-8-6/h4H,2-3H2,1H3.
What are the key properties of 7-methyl-1,4-dioxaspiro[2.4]heptan-5-one?
7-methyl-1,4-dioxaspiro[2.4]heptan-5-one has a molecular weight of 128.13 g/mol, XLogP of 0.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,4-dioxaspiro[2.4]heptan-5-one is sourced from PubChem (CID 535523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).