(Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-N-methoxymethanimine;5-[(E)-but-2-enoxy]-2-methoxy-1,3-dimethylbenzene;(E)-1-[3-(2,2-dimethylpropoxy)phenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane

C56H81F3N2O8 — CID 91053148

About (Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-N-methoxymethanimine;5-[(E)-but-2-enoxy]-2-methoxy-1,3-dimethylbenzene;(E)-1-[3-(2,2-dimethylpropoxy)phenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane

(Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-N-methoxymethanimine;5-[(E)-but-2-enoxy]-2-methoxy-1,3-dimethylbenzene;(E)-1-[3-(2,2-dimethylpropoxy)phenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane (PubChem CID 91053148) has the molecular formula C56H81F3N2O8 and a molecular weight of 967.26 g/mol. Its IUPAC name is (Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-N-methoxymethanimine;5-[(E)-but-2-enoxy]-2-methoxy-1,3-dimethylbenzene;(E)-1-[3-(2,2-dimethylpropoxy)phenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane.

Molecular Properties

• Compound Name: (Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-N-methoxymethanimine;5-[(E)-but-2-enoxy]-2-methoxy-1,3-dimethylbenzene;(E)-1-[3-(2,2-dimethylpropoxy)phenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane
• PubChem CID: 91053148
• Molecular Formula: C56H81F3N2O8
• Molecular Weight: 967.26 g/mol
• Exact Mass: 966.59
• IUPAC Name: (Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-N-methoxymethanimine;5-[(E)-but-2-enoxy]-2-methoxy-1,3-dimethylbenzene;(E)-1-[3-(2,2-dimethylpropoxy)phenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane
• SMILES: C/C=C/COc1cc(C)c(OC)c(C)c1.C/C=C/COc1cc(C)c(OCCCC(C)Oc2cccc(/C=N\OC)c2)c(C)c1.CC.CC.CO/N=C(\c1cccc(OCC(C)(C)C)c1)C(F)(F)F
• InChI: InChI=1S/C25H33NO4.C14H18F3NO2.C13H18O2.2C2H6/c1-6-7-13-28-24-15-19(2)25(20(3)16-24)29-14-9-10-21(4)30-23-12-8-11-22(17-23)18-26-27-5;1-13(2,3)9-20-11-7-5-6-10(8-11)12(18-19-4)14(15,16)17;1-5-6-7-15-12-8-10(2)13(14-4)11(3)9-12;2*1-2/h6-8,11-12,15-18,21H,9-10,13-14H2,1-5H3;5-8H,9H2,1-4H3;5-6,8-9H,7H2,1-4H3;2*1-2H3/b7-6+,26-18-;18-12+;6-5+
• InChIKey: KDHPLUMOUAUNCT-CDWKBLBTSA-N
• XLogP: 15.21
• TPSA: 98.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.26
LogP ≤ 5	15.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-N-methoxymethanimine;5-[(E)-but-2-enoxy]-2-methoxy-1,3-dimethylbenzene;(E)-1-[3-(2,2-dimethylpropoxy)phenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane?

The IUPAC name of (Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-N-methoxymethanimine;5-[(E)-but-2-enoxy]-2-methoxy-1,3-dimethylbenzene;(E)-1-[3-(2,2-dimethylpropoxy)phenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane (CID 91053148) is (Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-N-methoxymethanimine;5-[(E)-but-2-enoxy]-2-methoxy-1,3-dimethylbenzene;(E)-1-[3-(2,2-dimethylpropoxy)phenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane.

What is the SMILES notation for (Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-N-methoxymethanimine;5-[(E)-but-2-enoxy]-2-methoxy-1,3-dimethylbenzene;(E)-1-[3-(2,2-dimethylpropoxy)phenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane?

The canonical SMILES for (Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-N-methoxymethanimine;5-[(E)-but-2-enoxy]-2-methoxy-1,3-dimethylbenzene;(E)-1-[3-(2,2-dimethylpropoxy)phenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane is C/C=C/COc1cc(C)c(OC)c(C)c1.C/C=C/COc1cc(C)c(OCCCC(C)Oc2cccc(/C=N\OC)c2)c(C)c1.CC.CC.CO/N=C(\c1cccc(OCC(C)(C)C)c1)C(F)(F)F.

What is the InChIKey of (Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-N-methoxymethanimine;5-[(E)-but-2-enoxy]-2-methoxy-1,3-dimethylbenzene;(E)-1-[3-(2,2-dimethylpropoxy)phenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane?

The InChIKey is KDHPLUMOUAUNCT-CDWKBLBTSA-N. The full InChI is InChI=1S/C25H33NO4.C14H18F3NO2.C13H18O2.2C2H6/c1-6-7-13-28-24-15-19(2)25(20(3)16-24)29-14-9-10-21(4)30-23-12-8-11-22(17-23)18-26-27-5;1-13(2,3)9-20-11-7-5-6-10(8-11)12(18-19-4)14(15,16)17;1-5-6-7-15-12-8-10(2)13(14-4)11(3)9-12;2*1-2/h6-8,11-12,15-18,21H,9-10,13-14H2,1-5H3;5-8H,9H2,1-4H3;5-6,8-9H,7H2,1-4H3;2*1-2H3/b7-6+,26-18-;18-12+;6-5+;;.

What are the key properties of (Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-N-methoxymethanimine;5-[(E)-but-2-enoxy]-2-methoxy-1,3-dimethylbenzene;(E)-1-[3-(2,2-dimethylpropoxy)phenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane?

(Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-N-methoxymethanimine;5-[(E)-but-2-enoxy]-2-methoxy-1,3-dimethylbenzene;(E)-1-[3-(2,2-dimethylpropoxy)phenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane has a molecular weight of 967.26 g/mol, XLogP of 15.21, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-N-methoxymethanimine;5-[(E)-but-2-enoxy]-2-methoxy-1,3-dimethylbenzene;(E)-1-[3-(2,2-dimethylpropoxy)phenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane is sourced from PubChem (CID 91053148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).