2,2,4,4,7-pentamethyl-1-oxaspiro[2.4]hept-6-en-5-one

C11H16O2 — CID 102235030

IUPAC2,2,4,4,7-pentamethyl-1-oxaspiro[2.4]hept-6-en-5-one
SMILESCC1=CC(=O)C(C)(C)C12OC2(C)C
InChIInChI=1S/C11H16O2/c1-7-6-8(12)9(2,3)11(7)10(4,5)13-11/h6H,1-5H3
InChIKeyRLAOVZRXKHLXOB-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.09
Rot. Bonds

About 2,2,4,4,7-pentamethyl-1-oxaspiro[2.4]hept-6-en-5-one

2,2,4,4,7-pentamethyl-1-oxaspiro[2.4]hept-6-en-5-one (PubChem CID 102235030) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2,2,4,4,7-pentamethyl-1-oxaspiro[2.4]hept-6-en-5-one.

Molecular Properties

Compound Name2,2,4,4,7-pentamethyl-1-oxaspiro[2.4]hept-6-en-5-one
PubChem CID102235030
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2,2,4,4,7-pentamethyl-1-oxaspiro[2.4]hept-6-en-5-one
SMILESCC1=CC(=O)C(C)(C)C12OC2(C)C
InChIInChI=1S/C11H16O2/c1-7-6-8(12)9(2,3)11(7)10(4,5)13-11/h6H,1-5H3
InChIKeyRLAOVZRXKHLXOB-UHFFFAOYSA-N
XLogP2.09
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.09
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

2,6,10,10-Tetramethyl-1-oxaspiro(4,5)deca-2,6-dien-8-one
CID 44147198
8,9-Dehydrotheaspirone
CID 11745805
(5R)-2,6,10,10-Tetramethyl-1-oxaspiro[4.5]deca-2,6-dien-8-one
CID 71348468
2,2,6-Trimethyl-1-(3-oxo-but-1-enyl)-7-oxa-bicyclo[4.1.0]hept-4-en-3-one
CID 5363805
(2-Methyl-4-oxo-1-prop-2-enylcyclopent-2-en-1-yl) 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 17806370
(E)-1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one
CID 88782240
(6R)-1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 130436895
cis-[(1S)-2-methyl-4-oxo-1-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 140734826
Ethane;6-ethyl-1,5-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one;propane
CID 143197082
1,5-Dimethyl-6-propan-2-yl-7-oxabicyclo[4.1.0]hept-4-en-3-one;ethane
CID 143197084
(1S,6R)-1,5,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 164013057
1-(2,2,6-Trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one
CID 173442803

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,7-pentamethyl-1-oxaspiro[2.4]hept-6-en-5-one?
The IUPAC name of 2,2,4,4,7-pentamethyl-1-oxaspiro[2.4]hept-6-en-5-one (CID 102235030) is 2,2,4,4,7-pentamethyl-1-oxaspiro[2.4]hept-6-en-5-one.
What is the SMILES notation for 2,2,4,4,7-pentamethyl-1-oxaspiro[2.4]hept-6-en-5-one?
The canonical SMILES for 2,2,4,4,7-pentamethyl-1-oxaspiro[2.4]hept-6-en-5-one is CC1=CC(=O)C(C)(C)C12OC2(C)C.
What is the InChIKey of 2,2,4,4,7-pentamethyl-1-oxaspiro[2.4]hept-6-en-5-one?
The InChIKey is RLAOVZRXKHLXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-6-8(12)9(2,3)11(7)10(4,5)13-11/h6H,1-5H3.
What are the key properties of 2,2,4,4,7-pentamethyl-1-oxaspiro[2.4]hept-6-en-5-one?
2,2,4,4,7-pentamethyl-1-oxaspiro[2.4]hept-6-en-5-one has a molecular weight of 180.25 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,7-pentamethyl-1-oxaspiro[2.4]hept-6-en-5-one is sourced from PubChem (CID 102235030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).