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

C20H24O — CID 67143164

IUPAC5-butan-2-ylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
SMILESCCC(C)c1cccc2c1CCC(=O)C21CC2=CCC1C2
InChIInChI=1S/C20H24O/c1-3-13(2)16-5-4-6-18-17(16)9-10-19(21)20(18)12-14-7-8-15(20)11-14/h4-7,13,15H,3,8-12H2,1-2H3
InChIKeyDLGUGAICQYMDTA-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.69
Rot. Bonds2

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

5-butan-2-ylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one (PubChem CID 67143164) has the molecular formula C20H24O and a molecular weight of 280.41 g/mol. Its IUPAC name is 5-butan-2-ylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one.

Molecular Properties

Compound Name5-butan-2-ylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
PubChem CID67143164
Molecular FormulaC20H24O
Molecular Weight280.41 g/mol
Exact Mass280.18
IUPAC Name5-butan-2-ylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
SMILESCCC(C)c1cccc2c1CCC(=O)C21CC2=CCC1C2
InChIInChI=1S/C20H24O/c1-3-13(2)16-5-4-6-18-17(16)9-10-19(21)20(18)12-14-7-8-15(20)11-14/h4-7,13,15H,3,8-12H2,1-2H3
InChIKeyDLGUGAICQYMDTA-UHFFFAOYSA-N
XLogP4.69
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 ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methylpropyl)spiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67143952
5-butylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993930
8-propan-2-ylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67143181
5-butan-2-ylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene]
CID 123695750
6-phenylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993629
5-cyclohexylspiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67143994
5-butan-2-yl-2,3-dimethyl-1,2,3,4-tetrahydronaphthalene
CID 123689027
8-phenylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67994014
8-methoxyspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993742
8-(2-methylpropyl)spiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67144251
5-propylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993316
1-butan-2-yl-3-(1-cyclopropylethyl)-2-methoxybenzene
CID 118911595

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-ylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The IUPAC name of 5-butan-2-ylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one (CID 67143164) is 5-butan-2-ylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one.
What is the SMILES notation for 5-butan-2-ylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The canonical SMILES for 5-butan-2-ylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one is CCC(C)c1cccc2c1CCC(=O)C21CC2=CCC1C2.
What is the InChIKey of 5-butan-2-ylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The InChIKey is DLGUGAICQYMDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O/c1-3-13(2)16-5-4-6-18-17(16)9-10-19(21)20(18)12-14-7-8-15(20)11-14/h4-7,13,15H,3,8-12H2,1-2H3.
What are the key properties of 5-butan-2-ylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
5-butan-2-ylspiro[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 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-ylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one is sourced from PubChem (CID 67143164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).