(2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine;ethane;2-(trifluoromethyl)buta-1,3-diene

C23H36F3NO2 — CID 143435286

IUPAC(2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine;ethane;2-(trifluoromethyl)buta-1,3-diene
SMILESC/C=C\C(=C/C=C/OC/C=C/C)OC[C@H]1CCCN1.C=CC(=C)C(F)(F)F.CC
InChIInChI=1S/C16H25NO2.C5H5F3.C2H6/c1-3-5-12-18-13-7-10-16(8-4-2)19-14-15-9-6-11-17-15;1-3-4(2)5(6,7)8;1-2/h3-5,7-8,10,13,15,17H,6,9,11-12,14H2,1-2H3;3H,1-2H2;1-2H3/b5-3+,8-4-,13-7+,16-10+;;/t15-;;/m1../s1
InChIKeyNNCVFEZVMXTPSH-XLABKJTPSA-N
MW415.54 g/mol
LogP6.64
Rot. Bonds9

About (2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine;ethane;2-(trifluoromethyl)buta-1,3-diene

(2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine;ethane;2-(trifluoromethyl)buta-1,3-diene (PubChem CID 143435286) has the molecular formula C23H36F3NO2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine;ethane;2-(trifluoromethyl)buta-1,3-diene.

Molecular Properties

Compound Name(2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine;ethane;2-(trifluoromethyl)buta-1,3-diene
PubChem CID143435286
Molecular FormulaC23H36F3NO2
Molecular Weight415.54 g/mol
Exact Mass415.27
IUPAC Name(2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine;ethane;2-(trifluoromethyl)buta-1,3-diene
SMILESC/C=C\C(=C/C=C/OC/C=C/C)OC[C@H]1CCCN1.C=CC(=C)C(F)(F)F.CC
InChIInChI=1S/C16H25NO2.C5H5F3.C2H6/c1-3-5-12-18-13-7-10-16(8-4-2)19-14-15-9-6-11-17-15;1-3-4(2)5(6,7)8;1-2/h3-5,7-8,10,13,15,17H,6,9,11-12,14H2,1-2H3;3H,1-2H2;1-2H3/b5-3+,8-4-,13-7+,16-10+;;/t15-;;/m1../s1
InChIKeyNNCVFEZVMXTPSH-XLABKJTPSA-N
XLogP6.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine;ethane;2-(trifluoromethyl)buta-1,3-diene with MolForge

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Related Compounds

2-[[(2E,4Z)-hepta-2,4-dien-3-yl]oxymethyl]pyrrolidine
CID 142125216
ethane;(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine
CID 143435316
ethane;2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine
CID 143435369
ethane;(2R)-2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxymethyl]pyrrolidine
CID 145472648
(2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine
CID 143435287
(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine
CID 143435317
2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine
CID 143435370
(2R)-2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxymethyl]pyrrolidine
CID 145472649

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine;ethane;2-(trifluoromethyl)buta-1,3-diene?
The IUPAC name of (2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine;ethane;2-(trifluoromethyl)buta-1,3-diene (CID 143435286) is (2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine;ethane;2-(trifluoromethyl)buta-1,3-diene.
What is the SMILES notation for (2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine;ethane;2-(trifluoromethyl)buta-1,3-diene?
The canonical SMILES for (2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine;ethane;2-(trifluoromethyl)buta-1,3-diene is C/C=C\C(=C/C=C/OC/C=C/C)OC[C@H]1CCCN1.C=CC(=C)C(F)(F)F.CC.
What is the InChIKey of (2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine;ethane;2-(trifluoromethyl)buta-1,3-diene?
The InChIKey is NNCVFEZVMXTPSH-XLABKJTPSA-N. The full InChI is InChI=1S/C16H25NO2.C5H5F3.C2H6/c1-3-5-12-18-13-7-10-16(8-4-2)19-14-15-9-6-11-17-15;1-3-4(2)5(6,7)8;1-2/h3-5,7-8,10,13,15,17H,6,9,11-12,14H2,1-2H3;3H,1-2H2;1-2H3/b5-3+,8-4-,13-7+,16-10+;;/t15-;;/m1../s1.
What are the key properties of (2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine;ethane;2-(trifluoromethyl)buta-1,3-diene?
(2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine;ethane;2-(trifluoromethyl)buta-1,3-diene has a molecular weight of 415.54 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine;ethane;2-(trifluoromethyl)buta-1,3-diene is sourced from PubChem (CID 143435286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).