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

C17H18O — CID 67993663

IUPAC5-methylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one
SMILESCc1cccc2c1CCC(=O)C21CC2C=CC1C2
InChIInChI=1S/C17H18O/c1-11-3-2-4-15-14(11)7-8-16(18)17(15)10-12-5-6-13(17)9-12/h2-6,12-13H,7-10H2,1H3
InChIKeyJPCQSJIQCMLSTB-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.34
Rot. Bonds

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

5-methylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one (PubChem CID 67993663) has the molecular formula C17H18O and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-methylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one.

Molecular Properties

Compound Name5-methylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one
PubChem CID67993663
Molecular FormulaC17H18O
Molecular Weight238.33 g/mol
Exact Mass238.14
IUPAC Name5-methylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one
SMILESCc1cccc2c1CCC(=O)C21CC2C=CC1C2
InChIInChI=1S/C17H18O/c1-11-3-2-4-15-14(11)7-8-16(18)17(15)10-12-5-6-13(17)9-12/h2-6,12-13H,7-10H2,1H3
InChIKeyJPCQSJIQCMLSTB-UHFFFAOYSA-N
XLogP3.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-methylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The IUPAC name of 5-methylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one (CID 67993663) is 5-methylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one.
What is the SMILES notation for 5-methylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The canonical SMILES for 5-methylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one is Cc1cccc2c1CCC(=O)C21CC2C=CC1C2.
What is the InChIKey of 5-methylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The InChIKey is JPCQSJIQCMLSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O/c1-11-3-2-4-15-14(11)7-8-16(18)17(15)10-12-5-6-13(17)9-12/h2-6,12-13H,7-10H2,1H3.
What are the key properties of 5-methylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
5-methylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one has a molecular weight of 238.33 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one is sourced from PubChem (CID 67993663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).