4-methyl-1,6-dioxaspiro[4.5]dec-7-en-9-one

C9H12O3 — CID 13067706

IUPAC4-methyl-1,6-dioxaspiro[4.5]dec-7-en-9-one
SMILESCC1CCOC12CC(=O)C=CO2
InChIInChI=1S/C9H12O3/c1-7-2-4-11-9(7)6-8(10)3-5-12-9/h3,5,7H,2,4,6H2,1H3
InChIKeyWXCGLGCWNDKDBY-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.24
Rot. Bonds

About 4-methyl-1,6-dioxaspiro[4.5]dec-7-en-9-one

4-methyl-1,6-dioxaspiro[4.5]dec-7-en-9-one (PubChem CID 13067706) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4-methyl-1,6-dioxaspiro[4.5]dec-7-en-9-one.

Molecular Properties

Compound Name4-methyl-1,6-dioxaspiro[4.5]dec-7-en-9-one
PubChem CID13067706
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4-methyl-1,6-dioxaspiro[4.5]dec-7-en-9-one
SMILESCC1CCOC12CC(=O)C=CO2
InChIInChI=1S/C9H12O3/c1-7-2-4-11-9(7)6-8(10)3-5-12-9/h3,5,7H,2,4,6H2,1H3
InChIKeyWXCGLGCWNDKDBY-UHFFFAOYSA-N
XLogP1.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,6-dioxaspiro[4.5]dec-7-en-9-one?
The IUPAC name of 4-methyl-1,6-dioxaspiro[4.5]dec-7-en-9-one (CID 13067706) is 4-methyl-1,6-dioxaspiro[4.5]dec-7-en-9-one.
What is the SMILES notation for 4-methyl-1,6-dioxaspiro[4.5]dec-7-en-9-one?
The canonical SMILES for 4-methyl-1,6-dioxaspiro[4.5]dec-7-en-9-one is CC1CCOC12CC(=O)C=CO2.
What is the InChIKey of 4-methyl-1,6-dioxaspiro[4.5]dec-7-en-9-one?
The InChIKey is WXCGLGCWNDKDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-7-2-4-11-9(7)6-8(10)3-5-12-9/h3,5,7H,2,4,6H2,1H3.
What are the key properties of 4-methyl-1,6-dioxaspiro[4.5]dec-7-en-9-one?
4-methyl-1,6-dioxaspiro[4.5]dec-7-en-9-one has a molecular weight of 168.19 g/mol, XLogP of 1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,6-dioxaspiro[4.5]dec-7-en-9-one is sourced from PubChem (CID 13067706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).