1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-methylpentan-2-one

C16H23NO — CID 79052298

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-methylpentan-2-one
SMILESCCC(C)(C(=O)CC1Cc2ccccc21)N(C)C
InChIInChI=1S/C16H23NO/c1-5-16(2,17(3)4)15(18)11-13-10-12-8-6-7-9-14(12)13/h6-9,13H,5,10-11H2,1-4H3
InChIKeyKNVIGMSMNRTTCT-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.02
Rot. Bonds5

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-methylpentan-2-one

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-methylpentan-2-one (PubChem CID 79052298) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-methylpentan-2-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-methylpentan-2-one
PubChem CID79052298
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-methylpentan-2-one
SMILESCCC(C)(C(=O)CC1Cc2ccccc21)N(C)C
InChIInChI=1S/C16H23NO/c1-5-16(2,17(3)4)15(18)11-13-10-12-8-6-7-9-14(12)13/h6-9,13H,5,10-11H2,1-4H3
InChIKeyKNVIGMSMNRTTCT-UHFFFAOYSA-N
XLogP3.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-ethylpentan-2-one
CID 79065647
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one
CID 103446722
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methoxy-3-methylbutan-2-one
CID 79197153
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one
CID 103453062
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611187
(E)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-3-en-2-one
CID 103454263
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 115780164
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(propylamino)propan-2-one
CID 116562836
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-propoxypropan-2-one
CID 66416837
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxypentan-2-one
CID 116707484
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-hydroxy-2-methylpropanoic acid
CID 104644694
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-butan-2-ylsulfanylpropan-2-one
CID 66417800

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-methylpentan-2-one?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-methylpentan-2-one (CID 79052298) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-methylpentan-2-one.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-methylpentan-2-one?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-methylpentan-2-one is CCC(C)(C(=O)CC1Cc2ccccc21)N(C)C.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-methylpentan-2-one?
The InChIKey is KNVIGMSMNRTTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-5-16(2,17(3)4)15(18)11-13-10-12-8-6-7-9-14(12)13/h6-9,13H,5,10-11H2,1-4H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-methylpentan-2-one?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-methylpentan-2-one has a molecular weight of 245.37 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-methylpentan-2-one is sourced from PubChem (CID 79052298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).