5-cyclohexylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one

C22H26O — CID 67143177

IUPAC5-cyclohexylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
SMILESO=C1CCc2c(C3CCCCC3)cccc2C12CC1=CCC2C1
InChIInChI=1S/C22H26O/c23-21-12-11-19-18(16-5-2-1-3-6-16)7-4-8-20(19)22(21)14-15-9-10-17(22)13-15/h4,7-9,16-17H,1-3,5-6,10-14H2
InChIKeyHTTBXGCGWXDZAO-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.23
Rot. Bonds1

About 5-cyclohexylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one

5-cyclohexylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one (PubChem CID 67143177) has the molecular formula C22H26O and a molecular weight of 306.45 g/mol. Its IUPAC name is 5-cyclohexylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one.

Molecular Properties

Compound Name5-cyclohexylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
PubChem CID67143177
Molecular FormulaC22H26O
Molecular Weight306.45 g/mol
Exact Mass306.20
IUPAC Name5-cyclohexylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
SMILESO=C1CCc2c(C3CCCCC3)cccc2C12CC1=CCC2C1
InChIInChI=1S/C22H26O/c23-21-12-11-19-18(16-5-2-1-3-6-16)7-4-8-20(19)22(21)14-15-9-10-17(22)13-15/h4,7-9,16-17H,1-3,5-6,10-14H2
InChIKeyHTTBXGCGWXDZAO-UHFFFAOYSA-N
XLogP5.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-cyclohexylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The IUPAC name of 5-cyclohexylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one (CID 67143177) is 5-cyclohexylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one.
What is the SMILES notation for 5-cyclohexylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The canonical SMILES for 5-cyclohexylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one is O=C1CCc2c(C3CCCCC3)cccc2C12CC1=CCC2C1.
What is the InChIKey of 5-cyclohexylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The InChIKey is HTTBXGCGWXDZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O/c23-21-12-11-19-18(16-5-2-1-3-6-16)7-4-8-20(19)22(21)14-15-9-10-17(22)13-15/h4,7-9,16-17H,1-3,5-6,10-14H2.
What are the key properties of 5-cyclohexylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
5-cyclohexylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one has a molecular weight of 306.45 g/mol, XLogP of 5.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one is sourced from PubChem (CID 67143177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).