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

C18H20O — CID 67994254

IUPAC6-ethylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one
SMILESCCc1ccc2c(c1)C1(CCC2=O)CC2C=CC1C2
InChIInChI=1S/C18H20O/c1-2-12-4-6-15-16(10-12)18(8-7-17(15)19)11-13-3-5-14(18)9-13/h3-6,10,13-14H,2,7-9,11H2,1H3
InChIKeyICGZUYJWGOPVBI-UHFFFAOYSA-N
MW252.36 g/mol
LogP4.06
Rot. Bonds1

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

6-ethylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one (PubChem CID 67994254) has the molecular formula C18H20O and a molecular weight of 252.36 g/mol. Its IUPAC name is 6-ethylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one.

Molecular Properties

Compound Name6-ethylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one
PubChem CID67994254
Molecular FormulaC18H20O
Molecular Weight252.36 g/mol
Exact Mass252.15
IUPAC Name6-ethylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one
SMILESCCc1ccc2c(c1)C1(CCC2=O)CC2C=CC1C2
InChIInChI=1S/C18H20O/c1-2-12-4-6-15-16(10-12)18(8-7-17(15)19)11-13-3-5-14(18)9-13/h3-6,10,13-14H,2,7-9,11H2,1H3
InChIKeyICGZUYJWGOPVBI-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
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-ethylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
The IUPAC name of 6-ethylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one (CID 67994254) is 6-ethylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one.
What is the SMILES notation for 6-ethylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
The canonical SMILES for 6-ethylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one is CCc1ccc2c(c1)C1(CCC2=O)CC2C=CC1C2.
What is the InChIKey of 6-ethylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
The InChIKey is ICGZUYJWGOPVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O/c1-2-12-4-6-15-16(10-12)18(8-7-17(15)19)11-13-3-5-14(18)9-13/h3-6,10,13-14H,2,7-9,11H2,1H3.
What are the key properties of 6-ethylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
6-ethylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one has a molecular weight of 252.36 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one is sourced from PubChem (CID 67994254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).