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

C17H18O — CID 67993832

IUPAC6-methylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
SMILESCc1ccc2c(c1)C1(CCC2=O)CC2=CCC1C2
InChIInChI=1S/C17H18O/c1-11-2-5-14-15(8-11)17(7-6-16(14)18)10-12-3-4-13(17)9-12/h2-3,5,8,13H,4,6-7,9-10H2,1H3
InChIKeyDPRCHORHLOFJJU-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.95
Rot. Bonds

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

6-methylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one (PubChem CID 67993832) has the molecular formula C17H18O and a molecular weight of 238.33 g/mol. Its IUPAC name is 6-methylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one.

Molecular Properties

Compound Name6-methylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
PubChem CID67993832
Molecular FormulaC17H18O
Molecular Weight238.33 g/mol
Exact Mass238.14
IUPAC Name6-methylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
SMILESCc1ccc2c(c1)C1(CCC2=O)CC2=CCC1C2
InChIInChI=1S/C17H18O/c1-11-2-5-14-15(8-11)17(7-6-16(14)18)10-12-3-4-13(17)9-12/h2-3,5,8,13H,4,6-7,9-10H2,1H3
InChIKeyDPRCHORHLOFJJU-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
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 6-methylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
The IUPAC name of 6-methylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one (CID 67993832) is 6-methylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one.
What is the SMILES notation for 6-methylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
The canonical SMILES for 6-methylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one is Cc1ccc2c(c1)C1(CCC2=O)CC2=CCC1C2.
What is the InChIKey of 6-methylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
The InChIKey is DPRCHORHLOFJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O/c1-11-2-5-14-15(8-11)17(7-6-16(14)18)10-12-3-4-13(17)9-12/h2-3,5,8,13H,4,6-7,9-10H2,1H3.
What are the key properties of 6-methylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
6-methylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one has a molecular weight of 238.33 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one is sourced from PubChem (CID 67993832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).