2,2-dimethyl-1-oxaspiro[2.5]octa-4,6-diene

C9H12O — CID 58453069

IUPAC2,2-dimethyl-1-oxaspiro[2.5]octa-4,6-diene
SMILESCC1(C)OC12C=CC=CC2
InChIInChI=1S/C9H12O/c1-8(2)9(10-8)6-4-3-5-7-9/h3-6H,7H2,1-2H3
InChIKeyIBZURGAQYSKUMH-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.05
Rot. Bonds

About 2,2-dimethyl-1-oxaspiro[2.5]octa-4,6-diene

2,2-dimethyl-1-oxaspiro[2.5]octa-4,6-diene (PubChem CID 58453069) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 2,2-dimethyl-1-oxaspiro[2.5]octa-4,6-diene.

Molecular Properties

Compound Name2,2-dimethyl-1-oxaspiro[2.5]octa-4,6-diene
PubChem CID58453069
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name2,2-dimethyl-1-oxaspiro[2.5]octa-4,6-diene
SMILESCC1(C)OC12C=CC=CC2
InChIInChI=1S/C9H12O/c1-8(2)9(10-8)6-4-3-5-7-9/h3-6H,7H2,1-2H3
InChIKeyIBZURGAQYSKUMH-UHFFFAOYSA-N
XLogP2.05
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,6-Dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 12966232
Allylbenzene oxide
CID 21963701
1,2-Epoxy-1-phenyl-ethane
CID 22121529
2-Methoxy-2-propyl-benzene
CID 67683982
2,6-Dimethylphenylene oxide
CID 87133361
1,2-Epoxyphenylpropane
CID 129667611
3-Vinyltoluene oxide
CID 129717860
(r)-(+)-1,2-Epoxy-1-phenylethane
CID 129746015
(1S,6R)-1,6-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 139248817
6-(1,3-Dimethyl-buta-1,3-dienyl)-1,5,5-trimethyl-7-oxa-bicyclo[4.1.0]hept-2-ene
CID 5370850
2,2-Dimethyl-1-oxaspiro[2.4]hepta-4,6-diene
CID 20450538
1-Prop-1-en-2-yl-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 21246047

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-oxaspiro[2.5]octa-4,6-diene?
The IUPAC name of 2,2-dimethyl-1-oxaspiro[2.5]octa-4,6-diene (CID 58453069) is 2,2-dimethyl-1-oxaspiro[2.5]octa-4,6-diene.
What is the SMILES notation for 2,2-dimethyl-1-oxaspiro[2.5]octa-4,6-diene?
The canonical SMILES for 2,2-dimethyl-1-oxaspiro[2.5]octa-4,6-diene is CC1(C)OC12C=CC=CC2.
What is the InChIKey of 2,2-dimethyl-1-oxaspiro[2.5]octa-4,6-diene?
The InChIKey is IBZURGAQYSKUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-8(2)9(10-8)6-4-3-5-7-9/h3-6H,7H2,1-2H3.
What are the key properties of 2,2-dimethyl-1-oxaspiro[2.5]octa-4,6-diene?
2,2-dimethyl-1-oxaspiro[2.5]octa-4,6-diene has a molecular weight of 136.19 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-oxaspiro[2.5]octa-4,6-diene is sourced from PubChem (CID 58453069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).