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

C17H18O — CID 67993399

IUPAC5-methylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
SMILESCc1cccc2c1CC1(CC3C=CC1C3)C(=O)C2
InChIInChI=1S/C17H18O/c1-11-3-2-4-13-8-16(18)17(10-15(11)13)9-12-5-6-14(17)7-12/h2-6,12,14H,7-10H2,1H3
InChIKeyQFGCDIZENJRWDZ-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.25
Rot. Bonds

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

5-methylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one (PubChem CID 67993399) has the molecular formula C17H18O and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-methylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one.

Molecular Properties

Compound Name5-methylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
PubChem CID67993399
Molecular FormulaC17H18O
Molecular Weight238.33 g/mol
Exact Mass238.14
IUPAC Name5-methylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
SMILESCc1cccc2c1CC1(CC3C=CC1C3)C(=O)C2
InChIInChI=1S/C17H18O/c1-11-3-2-4-13-8-16(18)17(10-15(11)13)9-12-5-6-14(17)7-12/h2-6,12,14H,7-10H2,1H3
InChIKeyQFGCDIZENJRWDZ-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
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

5-ethylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 67993819
5-chlorospiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 67993864
6-methylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 67994120
8-(2-methylpropyl)spiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 67143165
5-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 67993661
5-methoxyspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 67993349
5-methylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 67993663
8-propan-2-ylspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 67143242
5-methoxyspiro[2,3-dihydro-1H-naphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]
CID 67993833
5-chlorospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one
CID 67993869
(1R,4R,5S)-spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2'-one
CID 100933181
8-(2-methylpropyl)spiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one
CID 67144269

Frequently Asked Questions

What is the IUPAC name of 5-methylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The IUPAC name of 5-methylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one (CID 67993399) is 5-methylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one.
What is the SMILES notation for 5-methylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The canonical SMILES for 5-methylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one is Cc1cccc2c1CC1(CC3C=CC1C3)C(=O)C2.
What is the InChIKey of 5-methylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The InChIKey is QFGCDIZENJRWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O/c1-11-3-2-4-13-8-16(18)17(10-15(11)13)9-12-5-6-14(17)7-12/h2-6,12,14H,7-10H2,1H3.
What are the key properties of 5-methylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
5-methylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one has a molecular weight of 238.33 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one is sourced from PubChem (CID 67993399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).