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

C22H22O — CID 67994222

IUPAC7-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
SMILESCCc1ccc2cc3c(cc2c1)CC(=O)C1(CC2=CCC1C2)C3
InChIInChI=1S/C22H22O/c1-2-14-3-5-16-9-19-13-22(12-15-4-6-20(22)8-15)21(23)11-18(19)10-17(16)7-14/h3-5,7,9-10,20H,2,6,8,11-13H2,1H3
InChIKeyVZCWITWIFCJRBG-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.80
Rot. Bonds1

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

7-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one (PubChem CID 67994222) has the molecular formula C22H22O and a molecular weight of 302.42 g/mol. Its IUPAC name is 7-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one.

Molecular Properties

Compound Name7-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
PubChem CID67994222
Molecular FormulaC22H22O
Molecular Weight302.42 g/mol
Exact Mass302.17
IUPAC Name7-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
SMILESCCc1ccc2cc3c(cc2c1)CC(=O)C1(CC2=CCC1C2)C3
InChIInChI=1S/C22H22O/c1-2-14-3-5-16-9-19-13-22(12-15-4-6-20(22)8-15)21(23)11-18(19)10-17(16)7-14/h3-5,7,9-10,20H,2,6,8,11-13H2,1H3
InChIKeyVZCWITWIFCJRBG-UHFFFAOYSA-N
XLogP4.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.80
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

7-aminospiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993823
7-ethylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993723
6-propylspiro[2,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993801
6-aminospiro[1,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993834
7-methylspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993558
6-butylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67994170
6-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993964
7-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67994046
spiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene]
CID 123433120
ethane;2-ethylnaphthalene
CID 90684887
8-(2-methylpropyl)spiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67144251
6-methylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993832

Frequently Asked Questions

What is the IUPAC name of 7-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The IUPAC name of 7-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one (CID 67994222) is 7-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one.
What is the SMILES notation for 7-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The canonical SMILES for 7-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one is CCc1ccc2cc3c(cc2c1)CC(=O)C1(CC2=CCC1C2)C3.
What is the InChIKey of 7-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The InChIKey is VZCWITWIFCJRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O/c1-2-14-3-5-16-9-19-13-22(12-15-4-6-20(22)8-15)21(23)11-18(19)10-17(16)7-14/h3-5,7,9-10,20H,2,6,8,11-13H2,1H3.
What are the key properties of 7-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
7-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one has a molecular weight of 302.42 g/mol, XLogP of 4.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one is sourced from PubChem (CID 67994222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).