2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]

C12H18O2 — CID 134895169

IUPAC2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
SMILESCC1(C)OCC2(CO1)CC1C=CC2C1
InChIInChI=1S/C12H18O2/c1-11(2)13-7-12(8-14-11)6-9-3-4-10(12)5-9/h3-4,9-10H,5-8H2,1-2H3
InChIKeyCJJMBDOUNWQBHT-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.35
Rot. Bonds

About 2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]

2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene] (PubChem CID 134895169) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene].

Molecular Properties

Compound Name2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
PubChem CID134895169
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
SMILESCC1(C)OCC2(CO1)CC1C=CC2C1
InChIInChI=1S/C12H18O2/c1-11(2)13-7-12(8-14-11)6-9-3-4-10(12)5-9/h3-4,9-10H,5-8H2,1-2H3
InChIKeyCJJMBDOUNWQBHT-UHFFFAOYSA-N
XLogP2.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]?
The IUPAC name of 2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene] (CID 134895169) is 2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene].
What is the SMILES notation for 2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]?
The canonical SMILES for 2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene] is CC1(C)OCC2(CO1)CC1C=CC2C1.
What is the InChIKey of 2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]?
The InChIKey is CJJMBDOUNWQBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-11(2)13-7-12(8-14-11)6-9-3-4-10(12)5-9/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]?
2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene] has a molecular weight of 194.27 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene] is sourced from PubChem (CID 134895169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).