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

C20H24O — CID 67994170

IUPAC6-butylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
SMILESCCCCc1ccc2c(c1)C1(CCC2=O)CC2=CCC1C2
InChIInChI=1S/C20H24O/c1-2-3-4-14-6-8-17-18(12-14)20(10-9-19(17)21)13-15-5-7-16(20)11-15/h5-6,8,12,16H,2-4,7,9-11,13H2,1H3
InChIKeyJMEJESSEPOMMCD-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.98
Rot. Bonds3

About 6-butylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one

6-butylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one (PubChem CID 67994170) has the molecular formula C20H24O and a molecular weight of 280.41 g/mol. Its IUPAC name is 6-butylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one.

Molecular Properties

Compound Name6-butylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
PubChem CID67994170
Molecular FormulaC20H24O
Molecular Weight280.41 g/mol
Exact Mass280.18
IUPAC Name6-butylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
SMILESCCCCc1ccc2c(c1)C1(CCC2=O)CC2=CCC1C2
InChIInChI=1S/C20H24O/c1-2-3-4-14-6-8-17-18(12-14)20(10-9-19(17)21)13-15-5-7-16(20)11-15/h5-6,8,12,16H,2-4,7,9-11,13H2,1H3
InChIKeyJMEJESSEPOMMCD-UHFFFAOYSA-N
XLogP4.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.98
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

6-propylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993685
6-methylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993832
7-propan-2-ylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67143896
7-phenylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67994044
7-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67994046
6-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993964
5-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993942
5-butylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene]
CID 173380793
8-tert-butylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993841
8-methoxyspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993742
8-phenylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67994014
6-ethylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one
CID 67994254

Frequently Asked Questions

What is the IUPAC name of 6-butylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
The IUPAC name of 6-butylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one (CID 67994170) is 6-butylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one.
What is the SMILES notation for 6-butylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
The canonical SMILES for 6-butylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one is CCCCc1ccc2c(c1)C1(CCC2=O)CC2=CCC1C2.
What is the InChIKey of 6-butylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
The InChIKey is JMEJESSEPOMMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O/c1-2-3-4-14-6-8-17-18(12-14)20(10-9-19(17)21)13-15-5-7-16(20)11-15/h5-6,8,12,16H,2-4,7,9-11,13H2,1H3.
What are the key properties of 6-butylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
6-butylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one has a molecular weight of 280.41 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one is sourced from PubChem (CID 67994170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).