2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]dec-6-en-8-one

C13H20O3 — CID 11521437

IUPAC2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]dec-6-en-8-one
SMILESCC(C)C1=CC2(CCC1=O)COC(C)(C)O2
InChIInChI=1S/C13H20O3/c1-9(2)10-7-13(6-5-11(10)14)8-15-12(3,4)16-13/h7,9H,5-6,8H2,1-4H3
InChIKeyPGGLOJALEFPQAQ-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.45
Rot. Bonds1

About 2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]dec-6-en-8-one

2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]dec-6-en-8-one (PubChem CID 11521437) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]dec-6-en-8-one.

Molecular Properties

Compound Name2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]dec-6-en-8-one
PubChem CID11521437
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]dec-6-en-8-one
SMILESCC(C)C1=CC2(CCC1=O)COC(C)(C)O2
InChIInChI=1S/C13H20O3/c1-9(2)10-7-13(6-5-11(10)14)8-15-12(3,4)16-13/h7,9H,5-6,8H2,1-4H3
InChIKeyPGGLOJALEFPQAQ-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]dec-6-en-8-one?
The IUPAC name of 2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]dec-6-en-8-one (CID 11521437) is 2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]dec-6-en-8-one.
What is the SMILES notation for 2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]dec-6-en-8-one?
The canonical SMILES for 2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]dec-6-en-8-one is CC(C)C1=CC2(CCC1=O)COC(C)(C)O2.
What is the InChIKey of 2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]dec-6-en-8-one?
The InChIKey is PGGLOJALEFPQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-9(2)10-7-13(6-5-11(10)14)8-15-12(3,4)16-13/h7,9H,5-6,8H2,1-4H3.
What are the key properties of 2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]dec-6-en-8-one?
2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]dec-6-en-8-one has a molecular weight of 224.30 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]dec-6-en-8-one is sourced from PubChem (CID 11521437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).