ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one

C19H35N3O — CID 142071723

IUPACethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESC=C(/C=C\C=C/C)N1CNC(=O)C12CCN(C)CC2.CC.CC
InChIInChI=1S/C15H23N3O.2C2H6/c1-4-5-6-7-13(2)18-12-16-14(19)15(18)8-10-17(3)11-9-15;2*1-2/h4-7H,2,8-12H2,1,3H3,(H,16,19);2*1-2H3/b5-4-,7-6-;;
InChIKeyQJPJUWYXWCNYTM-FCVIEVJZSA-N
MW321.51 g/mol
LogP3.54
Rot. Bonds3

About ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one

ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 142071723) has the molecular formula C19H35N3O and a molecular weight of 321.51 g/mol. Its IUPAC name is ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Nameethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID142071723
Molecular FormulaC19H35N3O
Molecular Weight321.51 g/mol
Exact Mass321.28
IUPAC Nameethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESC=C(/C=C\C=C/C)N1CNC(=O)C12CCN(C)CC2.CC.CC
InChIInChI=1S/C15H23N3O.2C2H6/c1-4-5-6-7-13(2)18-12-16-14(19)15(18)8-10-17(3)11-9-15;2*1-2/h4-7H,2,8-12H2,1,3H3,(H,16,19);2*1-2H3/b5-4-,7-6-;;
InChIKeyQJPJUWYXWCNYTM-FCVIEVJZSA-N
XLogP3.54
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 143038832
1-Cyclohexa-1,3-dien-1-yl-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 70334548
1-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 89862603
1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 135265142
1-(5,5-Dimethylcyclohexa-1,3-dien-1-yl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 141234187
1-(5,5-Dimethylcyclohexa-1,3-dien-1-yl)-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 141234196
1-(5,5-Dimethylcyclohexa-1,3-dien-1-yl)-8-(2-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 141234219
ethane;5-ethyl-5-methyl-1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]imidazolidin-4-one
CID 142026677
1-Cyclohexa-1,5-dien-1-yl-1,3,8-triazaspiro[4.5]decan-4-one;ethane
CID 142042698
1-Cyclohexa-1,5-dien-1-yl-1,3,8-triazaspiro[4.5]decan-4-one
CID 142042699
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 142152590
1-[(3Z)-hexa-1,3,5-trien-2-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 142313199

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 142071723) is ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one is C=C(/C=C\C=C/C)N1CNC(=O)C12CCN(C)CC2.CC.CC.
What is the InChIKey of ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is QJPJUWYXWCNYTM-FCVIEVJZSA-N. The full InChI is InChI=1S/C15H23N3O.2C2H6/c1-4-5-6-7-13(2)18-12-16-14(19)15(18)8-10-17(3)11-9-15;2*1-2/h4-7H,2,8-12H2,1,3H3,(H,16,19);2*1-2H3/b5-4-,7-6-;;.
What are the key properties of ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 321.51 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 142071723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).