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

C20H24O — CID 67993381

IUPAC6-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one
SMILESCCCCc1ccc2c(c1)CC1(CC2=O)CC2C=CC1C2
InChIInChI=1S/C20H24O/c1-2-3-4-14-6-8-18-16(9-14)12-20(13-19(18)21)11-15-5-7-17(20)10-15/h5-9,15,17H,2-4,10-13H2,1H3
InChIKeyBKJFQHAREWZTKQ-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.74
Rot. Bonds3

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

6-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one (PubChem CID 67993381) has the molecular formula C20H24O and a molecular weight of 280.41 g/mol. Its IUPAC name is 6-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one.

Molecular Properties

Compound Name6-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one
PubChem CID67993381
Molecular FormulaC20H24O
Molecular Weight280.41 g/mol
Exact Mass280.18
IUPAC Name6-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one
SMILESCCCCc1ccc2c(c1)CC1(CC2=O)CC2C=CC1C2
InChIInChI=1S/C20H24O/c1-2-3-4-14-6-8-18-16(9-14)12-20(13-19(18)21)11-15-5-7-17(20)10-15/h5-9,15,17H,2-4,10-13H2,1H3
InChIKeyBKJFQHAREWZTKQ-UHFFFAOYSA-N
XLogP4.74
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 ≤ 54.74
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[3,4-dihydroanthracene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one
CID 67994339
8-butan-2-ylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one
CID 67142666
8-(2-methylpropyl)spiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one
CID 67144269
5-butylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-2-ene]
CID 173380606
5-octyl-2,3-dihydroinden-1-one
CID 67248522
7-(2-methylpropyl)spiro[2,4-dihydro-1H-naphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]
CID 173380746
5-butyl-1,3-dihydroindol-2-one
CID 10219749
7-methylspiro[2,4-dihydro-1H-naphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]
CID 173380628
6-butyl-2,3-dihydrochromen-4-one
CID 66595033
6-propylspiro[2,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993801
2-(6-butyl-3-oxoinden-1-ylidene)propanedinitrile
CID 134411867
2-amino-7-butyl-4-methyl-3-prop-1-en-2-yl-1H-naphthalene-2-carbonitrile
CID 139470175

Frequently Asked Questions

What is the IUPAC name of 6-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
The IUPAC name of 6-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one (CID 67993381) is 6-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one.
What is the SMILES notation for 6-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
The canonical SMILES for 6-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one is CCCCc1ccc2c(c1)CC1(CC2=O)CC2C=CC1C2.
What is the InChIKey of 6-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
The InChIKey is BKJFQHAREWZTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O/c1-2-3-4-14-6-8-18-16(9-14)12-20(13-19(18)21)11-15-5-7-17(20)10-15/h5-9,15,17H,2-4,10-13H2,1H3.
What are the key properties of 6-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
6-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 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one is sourced from PubChem (CID 67993381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).