2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-3-one

C13H20O2 — CID 54188185

IUPAC2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-3-one
SMILESCC1=CCCC(C)(C)C12CC(=O)C(C)O2
InChIInChI=1S/C13H20O2/c1-9-6-5-7-12(3,4)13(9)8-11(14)10(2)15-13/h6,10H,5,7-8H2,1-4H3
InChIKeyPGPHZIGZXQACFR-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.87
Rot. Bonds

About 2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-3-one

2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-3-one (PubChem CID 54188185) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-3-one.

Molecular Properties

Compound Name2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-3-one
PubChem CID54188185
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-3-one
SMILESCC1=CCCC(C)(C)C12CC(=O)C(C)O2
InChIInChI=1S/C13H20O2/c1-9-6-5-7-12(3,4)13(9)8-11(14)10(2)15-13/h6,10H,5,7-8H2,1-4H3
InChIKeyPGPHZIGZXQACFR-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Theaspirone A
CID 5321925
Davanone
CID 519782
Davanone D
CID 88556
1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone
CID 162911834
(2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one
CID 9837597
(-)-Theaspirone
CID 12443396
(2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one
CID 102441807
Isodavanone
CID 6427512
(1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10750272
(2r,5s)-2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one
CID 11830646
5-Hepten-3-one, 2-(5-ethenyltetrahydro-5-methyl-2-furanyl)-6-methyl-, [2S-[2alpha(R*),5alpha]]-
CID 6429031
2,6,6,10-Tetramethyl-1-oxaspiro[4.5]deca-7,9-dien-3-one
CID 6428985

Frequently Asked Questions

What is the IUPAC name of 2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-3-one?
The IUPAC name of 2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-3-one (CID 54188185) is 2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-3-one.
What is the SMILES notation for 2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-3-one?
The canonical SMILES for 2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-3-one is CC1=CCCC(C)(C)C12CC(=O)C(C)O2.
What is the InChIKey of 2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-3-one?
The InChIKey is PGPHZIGZXQACFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-9-6-5-7-12(3,4)13(9)8-11(14)10(2)15-13/h6,10H,5,7-8H2,1-4H3.
What are the key properties of 2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-3-one?
2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-3-one has a molecular weight of 208.30 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-3-one is sourced from PubChem (CID 54188185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).