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

C20H24O — CID 67142666

IUPAC8-butan-2-ylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one
SMILESCCC(C)c1cccc2c1C(=O)CC1(C2)CC2C=CC1C2
InChIInChI=1S/C20H24O/c1-3-13(2)17-6-4-5-15-11-20(12-18(21)19(15)17)10-14-7-8-16(20)9-14/h4-8,13-14,16H,3,9-12H2,1-2H3
InChIKeyHXHBKFQDSOCIMF-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.91
Rot. Bonds2

About 8-butan-2-ylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one

8-butan-2-ylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one (PubChem CID 67142666) has the molecular formula C20H24O and a molecular weight of 280.41 g/mol. Its IUPAC name is 8-butan-2-ylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one.

Molecular Properties

Compound Name8-butan-2-ylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one
PubChem CID67142666
Molecular FormulaC20H24O
Molecular Weight280.41 g/mol
Exact Mass280.18
IUPAC Name8-butan-2-ylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one
SMILESCCC(C)c1cccc2c1C(=O)CC1(C2)CC2C=CC1C2
InChIInChI=1S/C20H24O/c1-3-13(2)17-6-4-5-15-11-20(12-18(21)19(15)17)10-14-7-8-16(20)9-14/h4-8,13-14,16H,3,9-12H2,1-2H3
InChIKeyHXHBKFQDSOCIMF-UHFFFAOYSA-N
XLogP4.91
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 ≤ 54.91
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-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one
CID 67993381
8-(2-methylpropyl)spiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 67143165
7-(2-methylpropyl)spiro[2,4-dihydro-1H-naphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]
CID 173380746
5-ethylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 67993819
8-propan-2-ylspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 67143242
5-butan-2-yl-2,3-dimethyl-1,2,3,4-tetrahydronaphthalene
CID 123689027
7-methylspiro[2,4-dihydro-1H-naphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]
CID 173380628
3-(2-butan-2-ylphenoxy)cyclobutan-1-one
CID 66368034
8-propan-2-ylspiro[3,4-dihydroanthracene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one
CID 67142679
7-propan-2-yl-2,3-dihydroinden-1-one
CID 45096604
7-butan-2-yl-2,3-dihydro-1-benzofuran
CID 89030364
1'-(2-methylpropyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione
CID 18740197

Frequently Asked Questions

What is the IUPAC name of 8-butan-2-ylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
The IUPAC name of 8-butan-2-ylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one (CID 67142666) is 8-butan-2-ylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one.
What is the SMILES notation for 8-butan-2-ylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
The canonical SMILES for 8-butan-2-ylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one is CCC(C)c1cccc2c1C(=O)CC1(C2)CC2C=CC1C2.
What is the InChIKey of 8-butan-2-ylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
The InChIKey is HXHBKFQDSOCIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O/c1-3-13(2)17-6-4-5-15-11-20(12-18(21)19(15)17)10-14-7-8-16(20)9-14/h4-8,13-14,16H,3,9-12H2,1-2H3.
What are the key properties of 8-butan-2-ylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
8-butan-2-ylspiro[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 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butan-2-ylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one is sourced from PubChem (CID 67142666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).