5-(2-methylpropyl)spiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one

C20H24O — CID 67143952

IUPAC5-(2-methylpropyl)spiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
SMILESCC(C)Cc1cccc2c1CCC(=O)C21CC2=CCC1C2
InChIInChI=1S/C20H24O/c1-13(2)10-15-4-3-5-18-17(15)8-9-19(21)20(18)12-14-6-7-16(20)11-14/h3-6,13,16H,7-12H2,1-2H3
InChIKeyIPIFGOPMROOOTO-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.38
Rot. Bonds2

About 5-(2-methylpropyl)spiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one

5-(2-methylpropyl)spiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one (PubChem CID 67143952) has the molecular formula C20H24O and a molecular weight of 280.41 g/mol. Its IUPAC name is 5-(2-methylpropyl)spiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one.

Molecular Properties

Compound Name5-(2-methylpropyl)spiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
PubChem CID67143952
Molecular FormulaC20H24O
Molecular Weight280.41 g/mol
Exact Mass280.18
IUPAC Name5-(2-methylpropyl)spiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
SMILESCC(C)Cc1cccc2c1CCC(=O)C21CC2=CCC1C2
InChIInChI=1S/C20H24O/c1-13(2)10-15-4-3-5-18-17(15)8-9-19(21)20(18)12-14-6-7-16(20)11-14/h3-6,13,16H,7-12H2,1-2H3
InChIKeyIPIFGOPMROOOTO-UHFFFAOYSA-N
XLogP4.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.38
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-(2-methylpropyl)spiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The IUPAC name of 5-(2-methylpropyl)spiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one (CID 67143952) is 5-(2-methylpropyl)spiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one.
What is the SMILES notation for 5-(2-methylpropyl)spiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The canonical SMILES for 5-(2-methylpropyl)spiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one is CC(C)Cc1cccc2c1CCC(=O)C21CC2=CCC1C2.
What is the InChIKey of 5-(2-methylpropyl)spiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The InChIKey is IPIFGOPMROOOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O/c1-13(2)10-15-4-3-5-18-17(15)8-9-19(21)20(18)12-14-6-7-16(20)11-14/h3-6,13,16H,7-12H2,1-2H3.
What are the key properties of 5-(2-methylpropyl)spiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
5-(2-methylpropyl)spiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one has a molecular weight of 280.41 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)spiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one is sourced from PubChem (CID 67143952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).