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

C17H18O — CID 67993558

IUPAC7-methylspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one
SMILESCc1ccc2c(c1)CC(=O)CC21CC2=CCC1C2
InChIInChI=1S/C17H18O/c1-11-2-5-16-13(6-11)8-15(18)10-17(16)9-12-3-4-14(17)7-12/h2-3,5-6,14H,4,7-10H2,1H3
InChIKeyPJAWETFVBCTOQV-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.49
Rot. Bonds

About 7-methylspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one

7-methylspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one (PubChem CID 67993558) has the molecular formula C17H18O and a molecular weight of 238.33 g/mol. Its IUPAC name is 7-methylspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one.

Molecular Properties

Compound Name7-methylspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one
PubChem CID67993558
Molecular FormulaC17H18O
Molecular Weight238.33 g/mol
Exact Mass238.14
IUPAC Name7-methylspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one
SMILESCc1ccc2c(c1)CC(=O)CC21CC2=CCC1C2
InChIInChI=1S/C17H18O/c1-11-2-5-16-13(6-11)8-15(18)10-17(16)9-12-3-4-14(17)7-12/h2-3,5-6,14H,4,7-10H2,1H3
InChIKeyPJAWETFVBCTOQV-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
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

6-aminospiro[1,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993834
6-methylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993832
4,4,6-trimethyl-1,3-dihydronaphthalen-2-one
CID 10997784
7-propan-2-ylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67143896
7-propan-2-ylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67144284
spiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67142770
5-propylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993316
6-propylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993685
6-phenylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993629
6-methyl-2-methylidenespiro[1H-indene-3,1'-cyclopropane]
CID 167646875
7-ethylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993723
7-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67994046

Frequently Asked Questions

What is the IUPAC name of 7-methylspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The IUPAC name of 7-methylspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one (CID 67993558) is 7-methylspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one.
What is the SMILES notation for 7-methylspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The canonical SMILES for 7-methylspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one is Cc1ccc2c(c1)CC(=O)CC21CC2=CCC1C2.
What is the InChIKey of 7-methylspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The InChIKey is PJAWETFVBCTOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O/c1-11-2-5-16-13(6-11)8-15(18)10-17(16)9-12-3-4-14(17)7-12/h2-3,5-6,14H,4,7-10H2,1H3.
What are the key properties of 7-methylspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
7-methylspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one has a molecular weight of 238.33 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one is sourced from PubChem (CID 67993558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).