spiro[bicyclo[2.2.1]hept-2-ene-5,4'-cyclohexane]-1',3'-dione

C12H14O2 — CID 12548523

IUPACspiro[bicyclo[2.2.1]hept-2-ene-5,4'-cyclohexane]-1',3'-dione
SMILESO=C1CCC2(CC3C=CC2C3)C(=O)C1
InChIInChI=1S/C12H14O2/c13-10-3-4-12(11(14)6-10)7-8-1-2-9(12)5-8/h1-2,8-9H,3-7H2
InChIKeyOGXAXMHATPYEST-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.89
Rot. Bonds

About spiro[bicyclo[2.2.1]hept-2-ene-5,4'-cyclohexane]-1',3'-dione

spiro[bicyclo[2.2.1]hept-2-ene-5,4'-cyclohexane]-1',3'-dione (PubChem CID 12548523) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is spiro[bicyclo[2.2.1]hept-2-ene-5,4'-cyclohexane]-1',3'-dione.

Molecular Properties

Compound Namespiro[bicyclo[2.2.1]hept-2-ene-5,4'-cyclohexane]-1',3'-dione
PubChem CID12548523
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Namespiro[bicyclo[2.2.1]hept-2-ene-5,4'-cyclohexane]-1',3'-dione
SMILESO=C1CCC2(CC3C=CC2C3)C(=O)C1
InChIInChI=1S/C12H14O2/c13-10-3-4-12(11(14)6-10)7-8-1-2-9(12)5-8/h1-2,8-9H,3-7H2
InChIKeyOGXAXMHATPYEST-UHFFFAOYSA-N
XLogP1.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of spiro[bicyclo[2.2.1]hept-2-ene-5,4'-cyclohexane]-1',3'-dione?
The IUPAC name of spiro[bicyclo[2.2.1]hept-2-ene-5,4'-cyclohexane]-1',3'-dione (CID 12548523) is spiro[bicyclo[2.2.1]hept-2-ene-5,4'-cyclohexane]-1',3'-dione.
What is the SMILES notation for spiro[bicyclo[2.2.1]hept-2-ene-5,4'-cyclohexane]-1',3'-dione?
The canonical SMILES for spiro[bicyclo[2.2.1]hept-2-ene-5,4'-cyclohexane]-1',3'-dione is O=C1CCC2(CC3C=CC2C3)C(=O)C1.
What is the InChIKey of spiro[bicyclo[2.2.1]hept-2-ene-5,4'-cyclohexane]-1',3'-dione?
The InChIKey is OGXAXMHATPYEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c13-10-3-4-12(11(14)6-10)7-8-1-2-9(12)5-8/h1-2,8-9H,3-7H2.
What are the key properties of spiro[bicyclo[2.2.1]hept-2-ene-5,4'-cyclohexane]-1',3'-dione?
spiro[bicyclo[2.2.1]hept-2-ene-5,4'-cyclohexane]-1',3'-dione has a molecular weight of 190.24 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[bicyclo[2.2.1]hept-2-ene-5,4'-cyclohexane]-1',3'-dione is sourced from PubChem (CID 12548523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).