2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone

C17H22O — CID 115780164

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
SMILESCC1(C)C(C(=O)CC2Cc3ccccc32)C1(C)C
InChIInChI=1S/C17H22O/c1-16(2)15(17(16,3)4)14(18)10-12-9-11-7-5-6-8-13(11)12/h5-8,12,15H,9-10H2,1-4H3
InChIKeyKOKCHXAZTVRPKG-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.97
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone (PubChem CID 115780164) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
PubChem CID115780164
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
SMILESCC1(C)C(C(=O)CC2Cc3ccccc32)C1(C)C
InChIInChI=1S/C17H22O/c1-16(2)15(17(16,3)4)14(18)10-12-9-11-7-5-6-8-13(11)12/h5-8,12,15H,9-10H2,1-4H3
InChIKeyKOKCHXAZTVRPKG-UHFFFAOYSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone with MolForge

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Related Compounds

1-(4-aminocyclopent-2-en-1-yl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone
CID 116584905
1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone
CID 66417221
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-piperidin-4-ylethanone
CID 116547626
4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
CID 79429274
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-phenylcyclopropyl)ethanone
CID 115780160
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one
CID 103453062
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-iodophenyl)ethanone
CID 115780262
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-butan-2-ylsulfanylpropan-2-one
CID 66417800
3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one
CID 116549000
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one
CID 103446722
(E)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-3-en-2-one
CID 103454263
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methoxy-3-methylbutan-2-one
CID 79197153

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone (CID 115780164) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone is CC1(C)C(C(=O)CC2Cc3ccccc32)C1(C)C.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone?
The InChIKey is KOKCHXAZTVRPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O/c1-16(2)15(17(16,3)4)14(18)10-12-9-11-7-5-6-8-13(11)12/h5-8,12,15H,9-10H2,1-4H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone has a molecular weight of 242.36 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone is sourced from PubChem (CID 115780164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).