3-methyl-1,6-dioxaspiro[4.4]nonane-2,7-dione

C8H10O4 — CID 67903610

IUPAC3-methyl-1,6-dioxaspiro[4.4]nonane-2,7-dione
SMILESCC1CC2(CCC(=O)O2)OC1=O
InChIInChI=1S/C8H10O4/c1-5-4-8(12-7(5)10)3-2-6(9)11-8/h5H,2-4H2,1H3
InChIKeyIRWVIFMGWOQIBW-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.60
Rot. Bonds

About 3-methyl-1,6-dioxaspiro[4.4]nonane-2,7-dione

3-methyl-1,6-dioxaspiro[4.4]nonane-2,7-dione (PubChem CID 67903610) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 3-methyl-1,6-dioxaspiro[4.4]nonane-2,7-dione.

Molecular Properties

Compound Name3-methyl-1,6-dioxaspiro[4.4]nonane-2,7-dione
PubChem CID67903610
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name3-methyl-1,6-dioxaspiro[4.4]nonane-2,7-dione
SMILESCC1CC2(CCC(=O)O2)OC1=O
InChIInChI=1S/C8H10O4/c1-5-4-8(12-7(5)10)3-2-6(9)11-8/h5H,2-4H2,1H3
InChIKeyIRWVIFMGWOQIBW-UHFFFAOYSA-N
XLogP0.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,6-dioxaspiro[4.4]nonane-2,7-dione?
The IUPAC name of 3-methyl-1,6-dioxaspiro[4.4]nonane-2,7-dione (CID 67903610) is 3-methyl-1,6-dioxaspiro[4.4]nonane-2,7-dione.
What is the SMILES notation for 3-methyl-1,6-dioxaspiro[4.4]nonane-2,7-dione?
The canonical SMILES for 3-methyl-1,6-dioxaspiro[4.4]nonane-2,7-dione is CC1CC2(CCC(=O)O2)OC1=O.
What is the InChIKey of 3-methyl-1,6-dioxaspiro[4.4]nonane-2,7-dione?
The InChIKey is IRWVIFMGWOQIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-5-4-8(12-7(5)10)3-2-6(9)11-8/h5H,2-4H2,1H3.
What are the key properties of 3-methyl-1,6-dioxaspiro[4.4]nonane-2,7-dione?
3-methyl-1,6-dioxaspiro[4.4]nonane-2,7-dione has a molecular weight of 170.16 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,6-dioxaspiro[4.4]nonane-2,7-dione is sourced from PubChem (CID 67903610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).