2,2,4,5-tetramethyl-1-oxaspiro[2.4]hept-4-en-6-one

C10H14O2 — CID 71507299

IUPAC2,2,4,5-tetramethyl-1-oxaspiro[2.4]hept-4-en-6-one
SMILESCC1=C(C)C2(CC1=O)OC2(C)C
InChIInChI=1S/C10H14O2/c1-6-7(2)10(5-8(6)11)9(3,4)12-10/h5H2,1-4H3
InChIKeyQRBKPFITXAOTRS-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.84
Rot. Bonds

About 2,2,4,5-tetramethyl-1-oxaspiro[2.4]hept-4-en-6-one

2,2,4,5-tetramethyl-1-oxaspiro[2.4]hept-4-en-6-one (PubChem CID 71507299) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2,2,4,5-tetramethyl-1-oxaspiro[2.4]hept-4-en-6-one.

Molecular Properties

Compound Name2,2,4,5-tetramethyl-1-oxaspiro[2.4]hept-4-en-6-one
PubChem CID71507299
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2,2,4,5-tetramethyl-1-oxaspiro[2.4]hept-4-en-6-one
SMILESCC1=C(C)C2(CC1=O)OC2(C)C
InChIInChI=1S/C10H14O2/c1-6-7(2)10(5-8(6)11)9(3,4)12-10/h5H2,1-4H3
InChIKeyQRBKPFITXAOTRS-UHFFFAOYSA-N
XLogP1.84
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(5R)-1,2-diethyl-12-oxadispiro[4.0.56.15]dodec-1-en-3-one
CID 102190721
(2R,3R)-2-hexyl-4,5-dimethyl-1-oxaspiro[2.4]hept-4-en-6-one
CID 102190722
1,2,2,4,5,6-Hexamethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 539816
(2R,3R)-2-hexyl-4-methyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one
CID 71507301
(2R,3R)-4,5-diethyl-2-hexyl-1-oxaspiro[2.4]hept-4-en-6-one
CID 102190723
2,2,4,4,7-Pentamethyl-1-oxaspiro[2.4]hept-6-en-5-one
CID 102235030
(1S,6R)-1,5,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 164013057
(1S,5S)-1,3,4,5-tetramethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
CID 10397001
(1S,6R)-1,2,2,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 10774196
1,3,4,5-Tetramethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
CID 15647362
1,2,2,4,6-Pentamethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 85897962
(3R)-2,2,4,5-tetramethyl-1-oxaspiro[2.4]hept-4-en-6-one
CID 102190720

Frequently Asked Questions

What is the IUPAC name of 2,2,4,5-tetramethyl-1-oxaspiro[2.4]hept-4-en-6-one?
The IUPAC name of 2,2,4,5-tetramethyl-1-oxaspiro[2.4]hept-4-en-6-one (CID 71507299) is 2,2,4,5-tetramethyl-1-oxaspiro[2.4]hept-4-en-6-one.
What is the SMILES notation for 2,2,4,5-tetramethyl-1-oxaspiro[2.4]hept-4-en-6-one?
The canonical SMILES for 2,2,4,5-tetramethyl-1-oxaspiro[2.4]hept-4-en-6-one is CC1=C(C)C2(CC1=O)OC2(C)C.
What is the InChIKey of 2,2,4,5-tetramethyl-1-oxaspiro[2.4]hept-4-en-6-one?
The InChIKey is QRBKPFITXAOTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-7(2)10(5-8(6)11)9(3,4)12-10/h5H2,1-4H3.
What are the key properties of 2,2,4,5-tetramethyl-1-oxaspiro[2.4]hept-4-en-6-one?
2,2,4,5-tetramethyl-1-oxaspiro[2.4]hept-4-en-6-one has a molecular weight of 166.22 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,5-tetramethyl-1-oxaspiro[2.4]hept-4-en-6-one is sourced from PubChem (CID 71507299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).