(2E,4E)-6-[5-ethenyl-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-4-yl]-5-ethyl-2-methylhepta-2,4,6-trienenitrile

C19H26N2O — CID 171496576

IUPAC(2E,4E)-6-[5-ethenyl-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-4-yl]-5-ethyl-2-methylhepta-2,4,6-trienenitrile
SMILESC=CC1=C(C(=C)/C(=C/C=C(\C)C#N)CC)CCOC1CNC
InChIInChI=1S/C19H26N2O/c1-6-16(9-8-14(3)12-20)15(4)18-10-11-22-19(13-21-5)17(18)7-2/h7-9,19,21H,2,4,6,10-11,13H2,1,3,5H3/b14-8+,16-9+
InChIKeyILTVEMUBABIELY-JTHWEQIXSA-N
MW298.43 g/mol
LogP3.84
Rot. Bonds7

About (2E,4E)-6-[5-ethenyl-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-4-yl]-5-ethyl-2-methylhepta-2,4,6-trienenitrile

(2E,4E)-6-[5-ethenyl-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-4-yl]-5-ethyl-2-methylhepta-2,4,6-trienenitrile (PubChem CID 171496576) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is (2E,4E)-6-[5-ethenyl-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-4-yl]-5-ethyl-2-methylhepta-2,4,6-trienenitrile.

Molecular Properties

Compound Name(2E,4E)-6-[5-ethenyl-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-4-yl]-5-ethyl-2-methylhepta-2,4,6-trienenitrile
PubChem CID171496576
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name(2E,4E)-6-[5-ethenyl-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-4-yl]-5-ethyl-2-methylhepta-2,4,6-trienenitrile
SMILESC=CC1=C(C(=C)/C(=C/C=C(\C)C#N)CC)CCOC1CNC
InChIInChI=1S/C19H26N2O/c1-6-16(9-8-14(3)12-20)15(4)18-10-11-22-19(13-21-5)17(18)7-2/h7-9,19,21H,2,4,6,10-11,13H2,1,3,5H3/b14-8+,16-9+
InChIKeyILTVEMUBABIELY-JTHWEQIXSA-N
XLogP3.84
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-[5-ethenyl-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-4-yl]-5-ethyl-2-methylhepta-2,4,6-trienenitrile?
The IUPAC name of (2E,4E)-6-[5-ethenyl-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-4-yl]-5-ethyl-2-methylhepta-2,4,6-trienenitrile (CID 171496576) is (2E,4E)-6-[5-ethenyl-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-4-yl]-5-ethyl-2-methylhepta-2,4,6-trienenitrile.
What is the SMILES notation for (2E,4E)-6-[5-ethenyl-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-4-yl]-5-ethyl-2-methylhepta-2,4,6-trienenitrile?
The canonical SMILES for (2E,4E)-6-[5-ethenyl-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-4-yl]-5-ethyl-2-methylhepta-2,4,6-trienenitrile is C=CC1=C(C(=C)/C(=C/C=C(\C)C#N)CC)CCOC1CNC.
What is the InChIKey of (2E,4E)-6-[5-ethenyl-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-4-yl]-5-ethyl-2-methylhepta-2,4,6-trienenitrile?
The InChIKey is ILTVEMUBABIELY-JTHWEQIXSA-N. The full InChI is InChI=1S/C19H26N2O/c1-6-16(9-8-14(3)12-20)15(4)18-10-11-22-19(13-21-5)17(18)7-2/h7-9,19,21H,2,4,6,10-11,13H2,1,3,5H3/b14-8+,16-9+.
What are the key properties of (2E,4E)-6-[5-ethenyl-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-4-yl]-5-ethyl-2-methylhepta-2,4,6-trienenitrile?
(2E,4E)-6-[5-ethenyl-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-4-yl]-5-ethyl-2-methylhepta-2,4,6-trienenitrile has a molecular weight of 298.43 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-[5-ethenyl-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-4-yl]-5-ethyl-2-methylhepta-2,4,6-trienenitrile is sourced from PubChem (CID 171496576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).