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

C18H20O — CID 67993819

IUPAC5-ethylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
SMILESCCc1cccc2c1CC1(CC3C=CC1C3)C(=O)C2
InChIInChI=1S/C18H20O/c1-2-13-4-3-5-14-9-17(19)18(11-16(13)14)10-12-6-7-15(18)8-12/h3-7,12,15H,2,8-11H2,1H3
InChIKeyIJIDGFJSRMBPNO-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.50
Rot. Bonds1

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

5-ethylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one (PubChem CID 67993819) has the molecular formula C18H20O and a molecular weight of 252.36 g/mol. Its IUPAC name is 5-ethylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one.

Molecular Properties

Compound Name5-ethylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
PubChem CID67993819
Molecular FormulaC18H20O
Molecular Weight252.36 g/mol
Exact Mass252.15
IUPAC Name5-ethylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
SMILESCCc1cccc2c1CC1(CC3C=CC1C3)C(=O)C2
InChIInChI=1S/C18H20O/c1-2-13-4-3-5-14-9-17(19)18(11-16(13)14)10-12-6-7-15(18)8-12/h3-7,12,15H,2,8-11H2,1H3
InChIKeyIJIDGFJSRMBPNO-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.50
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 5-ethylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The IUPAC name of 5-ethylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one (CID 67993819) is 5-ethylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one.
What is the SMILES notation for 5-ethylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The canonical SMILES for 5-ethylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one is CCc1cccc2c1CC1(CC3C=CC1C3)C(=O)C2.
What is the InChIKey of 5-ethylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The InChIKey is IJIDGFJSRMBPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O/c1-2-13-4-3-5-14-9-17(19)18(11-16(13)14)10-12-6-7-15(18)8-12/h3-7,12,15H,2,8-11H2,1H3.
What are the key properties of 5-ethylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
5-ethylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one has a molecular weight of 252.36 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one is sourced from PubChem (CID 67993819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).