6-(2,9-diazaspiro[5.5]undecan-2-yl)-3-ethylhept-6-en-2-one;ethane;methane

C21H42N2O — CID 178063045

IUPAC6-(2,9-diazaspiro[5.5]undecan-2-yl)-3-ethylhept-6-en-2-one;ethane;methane
SMILESC.C=C(CCC(CC)C(C)=O)N1CCCC2(CCNCC2)C1.CC
InChIInChI=1S/C18H32N2O.C2H6.CH4/c1-4-17(16(3)21)7-6-15(2)20-13-5-8-18(14-20)9-11-19-12-10-18;1-2;/h17,19H,2,4-14H2,1,3H3;1-2H3;1H4
InChIKeyFKKHBKRSSKUVCY-UHFFFAOYSA-N
MW338.58 g/mol
LogP5.02
Rot. Bonds6

About 6-(2,9-diazaspiro[5.5]undecan-2-yl)-3-ethylhept-6-en-2-one;ethane;methane

6-(2,9-diazaspiro[5.5]undecan-2-yl)-3-ethylhept-6-en-2-one;ethane;methane (PubChem CID 178063045) has the molecular formula C21H42N2O and a molecular weight of 338.58 g/mol. Its IUPAC name is 6-(2,9-diazaspiro[5.5]undecan-2-yl)-3-ethylhept-6-en-2-one;ethane;methane.

Molecular Properties

Compound Name6-(2,9-diazaspiro[5.5]undecan-2-yl)-3-ethylhept-6-en-2-one;ethane;methane
PubChem CID178063045
Molecular FormulaC21H42N2O
Molecular Weight338.58 g/mol
Exact Mass338.33
IUPAC Name6-(2,9-diazaspiro[5.5]undecan-2-yl)-3-ethylhept-6-en-2-one;ethane;methane
SMILESC.C=C(CCC(CC)C(C)=O)N1CCCC2(CCNCC2)C1.CC
InChIInChI=1S/C18H32N2O.C2H6.CH4/c1-4-17(16(3)21)7-6-15(2)20-13-5-8-18(14-20)9-11-19-12-10-18;1-2;/h17,19H,2,4-14H2,1,3H3;1-2H3;1H4
InChIKeyFKKHBKRSSKUVCY-UHFFFAOYSA-N
XLogP5.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2,9-diazaspiro[5.5]undecan-2-yl)-3-ethylhept-6-en-2-one;ethane;methane?
The IUPAC name of 6-(2,9-diazaspiro[5.5]undecan-2-yl)-3-ethylhept-6-en-2-one;ethane;methane (CID 178063045) is 6-(2,9-diazaspiro[5.5]undecan-2-yl)-3-ethylhept-6-en-2-one;ethane;methane.
What is the SMILES notation for 6-(2,9-diazaspiro[5.5]undecan-2-yl)-3-ethylhept-6-en-2-one;ethane;methane?
The canonical SMILES for 6-(2,9-diazaspiro[5.5]undecan-2-yl)-3-ethylhept-6-en-2-one;ethane;methane is C.C=C(CCC(CC)C(C)=O)N1CCCC2(CCNCC2)C1.CC.
What is the InChIKey of 6-(2,9-diazaspiro[5.5]undecan-2-yl)-3-ethylhept-6-en-2-one;ethane;methane?
The InChIKey is FKKHBKRSSKUVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O.C2H6.CH4/c1-4-17(16(3)21)7-6-15(2)20-13-5-8-18(14-20)9-11-19-12-10-18;1-2;/h17,19H,2,4-14H2,1,3H3;1-2H3;1H4.
What are the key properties of 6-(2,9-diazaspiro[5.5]undecan-2-yl)-3-ethylhept-6-en-2-one;ethane;methane?
6-(2,9-diazaspiro[5.5]undecan-2-yl)-3-ethylhept-6-en-2-one;ethane;methane has a molecular weight of 338.58 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,9-diazaspiro[5.5]undecan-2-yl)-3-ethylhept-6-en-2-one;ethane;methane is sourced from PubChem (CID 178063045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).