3-(3-methyl-6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione

C15H20O5 — CID 21459459

IUPAC3-(3-methyl-6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione
SMILESCC1COC2(CCCC(C3CCCC(=O)C3=O)C2=O)O1
InChIInChI=1S/C15H20O5/c1-9-8-19-15(20-9)7-3-5-11(14(15)18)10-4-2-6-12(16)13(10)17/h9-11H,2-8H2,1H3
InChIKeyJFMKOVWRFXJPNU-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.43
Rot. Bonds1

About 3-(3-methyl-6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione

3-(3-methyl-6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione (PubChem CID 21459459) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-(3-methyl-6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione.

Molecular Properties

Compound Name3-(3-methyl-6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione
PubChem CID21459459
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name3-(3-methyl-6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione
SMILESCC1COC2(CCCC(C3CCCC(=O)C3=O)C2=O)O1
InChIInChI=1S/C15H20O5/c1-9-8-19-15(20-9)7-3-5-11(14(15)18)10-4-2-6-12(16)13(10)17/h9-11H,2-8H2,1H3
InChIKeyJFMKOVWRFXJPNU-UHFFFAOYSA-N
XLogP1.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione?
The IUPAC name of 3-(3-methyl-6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione (CID 21459459) is 3-(3-methyl-6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione.
What is the SMILES notation for 3-(3-methyl-6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione?
The canonical SMILES for 3-(3-methyl-6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione is CC1COC2(CCCC(C3CCCC(=O)C3=O)C2=O)O1.
What is the InChIKey of 3-(3-methyl-6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione?
The InChIKey is JFMKOVWRFXJPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-9-8-19-15(20-9)7-3-5-11(14(15)18)10-4-2-6-12(16)13(10)17/h9-11H,2-8H2,1H3.
What are the key properties of 3-(3-methyl-6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione?
3-(3-methyl-6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione has a molecular weight of 280.32 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione is sourced from PubChem (CID 21459459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).