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

C17H25NO — CID 79065647

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-ethylpentan-2-one
SMILESCCC(CC)(C(=O)CC1Cc2ccccc21)N(C)C
InChIInChI=1S/C17H25NO/c1-5-17(6-2,18(3)4)16(19)12-14-11-13-9-7-8-10-15(13)14/h7-10,14H,5-6,11-12H2,1-4H3
InChIKeySZOLBPSLESHCBA-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.41
Rot. Bonds6

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-ethylpentan-2-one (PubChem CID 79065647) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-ethylpentan-2-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-ethylpentan-2-one
PubChem CID79065647
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-ethylpentan-2-one
SMILESCCC(CC)(C(=O)CC1Cc2ccccc21)N(C)C
InChIInChI=1S/C17H25NO/c1-5-17(6-2,18(3)4)16(19)12-14-11-13-9-7-8-10-15(13)14/h7-10,14H,5-6,11-12H2,1-4H3
InChIKeySZOLBPSLESHCBA-UHFFFAOYSA-N
XLogP3.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-ethylpentan-2-one?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-ethylpentan-2-one (CID 79065647) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-ethylpentan-2-one.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-ethylpentan-2-one?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-ethylpentan-2-one is CCC(CC)(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-ethylpentan-2-one?
The InChIKey is SZOLBPSLESHCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-5-17(6-2,18(3)4)16(19)12-14-11-13-9-7-8-10-15(13)14/h7-10,14H,5-6,11-12H2,1-4H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-ethylpentan-2-one?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-ethylpentan-2-one has a molecular weight of 259.39 g/mol, XLogP of 3.41, 6 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-ethylpentan-2-one is sourced from PubChem (CID 79065647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).