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

C20H24O — CID 67994217

IUPAC7-tert-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one
SMILESCC(C)(C)c1ccc2c(c1)C(=O)CC1(C2)CC2C=CC1C2
InChIInChI=1S/C20H24O/c1-19(2,3)15-7-5-14-11-20(12-18(21)17(14)9-15)10-13-4-6-16(20)8-13/h4-7,9,13,16H,8,10-12H2,1-3H3
InChIKeyZIZQBWICEJZNSP-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.70
Rot. Bonds

About 7-tert-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one

7-tert-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one (PubChem CID 67994217) has the molecular formula C20H24O and a molecular weight of 280.41 g/mol. Its IUPAC name is 7-tert-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one.

Molecular Properties

Compound Name7-tert-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one
PubChem CID67994217
Molecular FormulaC20H24O
Molecular Weight280.41 g/mol
Exact Mass280.18
IUPAC Name7-tert-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one
SMILESCC(C)(C)c1ccc2c(c1)C(=O)CC1(C2)CC2C=CC1C2
InChIInChI=1S/C20H24O/c1-19(2,3)15-7-5-14-11-20(12-18(21)17(14)9-15)10-13-4-6-16(20)8-13/h4-7,9,13,16H,8,10-12H2,1-3H3
InChIKeyZIZQBWICEJZNSP-UHFFFAOYSA-N
XLogP4.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.70
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-ethylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one
CID 67994127
spiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-2-ene]
CID 173049288
6-methoxyspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-2-ene]
CID 67994310
7-tert-butylspiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-one
CID 82132378
2,2,5-tritert-butyl-1,3-dihydroindene
CID 165164993
5-tert-butyl-1,2-dihydroindol-3-one
CID 90244425
5-tert-butyl-5'-hydroxyspiro[1,3-dihydroindene-2,3'-pyrrolidine]-2'-one
CID 170132557
6-methoxyspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 67993913
3,5-ditert-butyl-1H-indene
CID 20675508
3,6-ditert-butyl-3,4-dihydro-1H-naphthalen-2-one
CID 13466563
7-aminospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one
CID 67993983
6-tert-butyl-2-methyl-3H-isoindol-1-one
CID 58124079

Frequently Asked Questions

What is the IUPAC name of 7-tert-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
The IUPAC name of 7-tert-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one (CID 67994217) is 7-tert-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one.
What is the SMILES notation for 7-tert-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
The canonical SMILES for 7-tert-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one is CC(C)(C)c1ccc2c(c1)C(=O)CC1(C2)CC2C=CC1C2.
What is the InChIKey of 7-tert-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
The InChIKey is ZIZQBWICEJZNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O/c1-19(2,3)15-7-5-14-11-20(12-18(21)17(14)9-15)10-13-4-6-16(20)8-13/h4-7,9,13,16H,8,10-12H2,1-3H3.
What are the key properties of 7-tert-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
7-tert-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one has a molecular weight of 280.41 g/mol, XLogP of 4.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one is sourced from PubChem (CID 67994217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).