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

C20H24O — CID 67993930

IUPAC5-butylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
SMILESCCCCc1cccc2c1CCC(=O)C21CC2=CCC1C2
InChIInChI=1S/C20H24O/c1-2-3-5-15-6-4-7-18-17(15)10-11-19(21)20(18)13-14-8-9-16(20)12-14/h4,6-8,16H,2-3,5,9-13H2,1H3
InChIKeyMSUITFGAXNDNMM-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.52
Rot. Bonds3

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

5-butylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one (PubChem CID 67993930) has the molecular formula C20H24O and a molecular weight of 280.41 g/mol. Its IUPAC name is 5-butylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one.

Molecular Properties

Compound Name5-butylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
PubChem CID67993930
Molecular FormulaC20H24O
Molecular Weight280.41 g/mol
Exact Mass280.18
IUPAC Name5-butylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
SMILESCCCCc1cccc2c1CCC(=O)C21CC2=CCC1C2
InChIInChI=1S/C20H24O/c1-2-3-5-15-6-4-7-18-17(15)10-11-19(21)20(18)13-14-8-9-16(20)12-14/h4,6-8,16H,2-3,5,9-13H2,1H3
InChIKeyMSUITFGAXNDNMM-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
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-butylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene]
CID 173380793
6-butylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67994170
8-(2-methylpropyl)spiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67144251
8-phenylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67994014
4,7-dibutyl-2,3-dihydroinden-1-one
CID 100968406
8-butylspiro[2,3-dihydro-1H-naphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]
CID 173380637
16-butyl-2,4-diethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16-heptaene
CID 123169277
4-butyl-2,3-dihydro-1H-inden-1-amine
CID 103852528
8-(2-methylpropyl)spiro[2,4-dihydro-1H-naphthalene-3,5'-bicyclo[2.2.1]hept-1-ene]
CID 123207863
bicyclo[2.2.1]hept-1-ene;2-butylbicyclo[2.2.1]hept-1-ene
CID 18318750
6-butyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane
CID 142198128
1-butyl-2-chloro-3-ethylbenzene
CID 139904751

Frequently Asked Questions

What is the IUPAC name of 5-butylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The IUPAC name of 5-butylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one (CID 67993930) is 5-butylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one.
What is the SMILES notation for 5-butylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The canonical SMILES for 5-butylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one is CCCCc1cccc2c1CCC(=O)C21CC2=CCC1C2.
What is the InChIKey of 5-butylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The InChIKey is MSUITFGAXNDNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O/c1-2-3-5-15-6-4-7-18-17(15)10-11-19(21)20(18)13-14-8-9-16(20)12-14/h4,6-8,16H,2-3,5,9-13H2,1H3.
What are the key properties of 5-butylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
5-butylspiro[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 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one is sourced from PubChem (CID 67993930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).