8-(2-methylpropyl)spiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-1-ene]-1-one

C20H24O — CID 67144251

IUPAC8-(2-methylpropyl)spiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-1-ene]-1-one
SMILESCC(C)Cc1cccc2c1C(=O)C1(CC2)CC2=CCC1C2
InChIInChI=1S/C20H24O/c1-13(2)10-16-5-3-4-15-8-9-20(19(21)18(15)16)12-14-6-7-17(20)11-14/h3-6,13,17H,7-12H2,1-2H3
InChIKeySEEJVNXKXGBKAT-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.74
Rot. Bonds2

About 8-(2-methylpropyl)spiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-1-ene]-1-one

8-(2-methylpropyl)spiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-1-ene]-1-one (PubChem CID 67144251) has the molecular formula C20H24O and a molecular weight of 280.41 g/mol. Its IUPAC name is 8-(2-methylpropyl)spiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-1-ene]-1-one.

Molecular Properties

Compound Name8-(2-methylpropyl)spiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-1-ene]-1-one
PubChem CID67144251
Molecular FormulaC20H24O
Molecular Weight280.41 g/mol
Exact Mass280.18
IUPAC Name8-(2-methylpropyl)spiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-1-ene]-1-one
SMILESCC(C)Cc1cccc2c1C(=O)C1(CC2)CC2=CCC1C2
InChIInChI=1S/C20H24O/c1-13(2)10-16-5-3-4-15-8-9-20(19(21)18(15)16)12-14-6-7-17(20)11-14/h3-6,13,17H,7-12H2,1-2H3
InChIKeySEEJVNXKXGBKAT-UHFFFAOYSA-N
XLogP4.74
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 ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methylpropyl)spiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
The IUPAC name of 8-(2-methylpropyl)spiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-1-ene]-1-one (CID 67144251) is 8-(2-methylpropyl)spiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-1-ene]-1-one.
What is the SMILES notation for 8-(2-methylpropyl)spiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
The canonical SMILES for 8-(2-methylpropyl)spiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-1-ene]-1-one is CC(C)Cc1cccc2c1C(=O)C1(CC2)CC2=CCC1C2.
What is the InChIKey of 8-(2-methylpropyl)spiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
The InChIKey is SEEJVNXKXGBKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O/c1-13(2)10-16-5-3-4-15-8-9-20(19(21)18(15)16)12-14-6-7-17(20)11-14/h3-6,13,17H,7-12H2,1-2H3.
What are the key properties of 8-(2-methylpropyl)spiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
8-(2-methylpropyl)spiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-1-ene]-1-one has a molecular weight of 280.41 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylpropyl)spiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-1-ene]-1-one is sourced from PubChem (CID 67144251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).