1-[(E)-but-2-en-2-yl]-3-[(E)-1-[2-(2-propoxyethoxy)ethoxy]prop-1-en-2-yl]benzene;ethane

C22H36O3 — CID 156647431

About 1-[(E)-but-2-en-2-yl]-3-[(E)-1-[2-(2-propoxyethoxy)ethoxy]prop-1-en-2-yl]benzene;ethane

1-[(E)-but-2-en-2-yl]-3-[(E)-1-[2-(2-propoxyethoxy)ethoxy]prop-1-en-2-yl]benzene;ethane (PubChem CID 156647431) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 1-[(E)-but-2-en-2-yl]-3-[(E)-1-[2-(2-propoxyethoxy)ethoxy]prop-1-en-2-yl]benzene;ethane.

Molecular Properties

• Compound Name: 1-[(E)-but-2-en-2-yl]-3-[(E)-1-[2-(2-propoxyethoxy)ethoxy]prop-1-en-2-yl]benzene;ethane
• PubChem CID: 156647431
• Molecular Formula: C22H36O3
• Molecular Weight: 348.53 g/mol
• Exact Mass: 348.27
• IUPAC Name: 1-[(E)-but-2-en-2-yl]-3-[(E)-1-[2-(2-propoxyethoxy)ethoxy]prop-1-en-2-yl]benzene;ethane
• SMILES: C/C=C(\C)c1cccc(/C(C)=C/OCCOCCOCCC)c1.CC
• InChI: InChI=1S/C20H30O3.C2H6/c1-5-10-21-11-12-22-13-14-23-16-18(4)20-9-7-8-19(15-20)17(3)6-2;1-2/h6-9,15-16H,5,10-14H2,1-4H3;1-2H3/b17-6+,18-16+
• InChIKey: NAIYASWVYZPOGI-KYLSYKPKSA-N
• XLogP: 5.96
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.53
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-en-2-yl]-3-[(E)-1-[2-(2-propoxyethoxy)ethoxy]prop-1-en-2-yl]benzene;ethane?

The IUPAC name of 1-[(E)-but-2-en-2-yl]-3-[(E)-1-[2-(2-propoxyethoxy)ethoxy]prop-1-en-2-yl]benzene;ethane (CID 156647431) is 1-[(E)-but-2-en-2-yl]-3-[(E)-1-[2-(2-propoxyethoxy)ethoxy]prop-1-en-2-yl]benzene;ethane.

What is the SMILES notation for 1-[(E)-but-2-en-2-yl]-3-[(E)-1-[2-(2-propoxyethoxy)ethoxy]prop-1-en-2-yl]benzene;ethane?

The canonical SMILES for 1-[(E)-but-2-en-2-yl]-3-[(E)-1-[2-(2-propoxyethoxy)ethoxy]prop-1-en-2-yl]benzene;ethane is C/C=C(\C)c1cccc(/C(C)=C/OCCOCCOCCC)c1.CC.

What is the InChIKey of 1-[(E)-but-2-en-2-yl]-3-[(E)-1-[2-(2-propoxyethoxy)ethoxy]prop-1-en-2-yl]benzene;ethane?

The InChIKey is NAIYASWVYZPOGI-KYLSYKPKSA-N. The full InChI is InChI=1S/C20H30O3.C2H6/c1-5-10-21-11-12-22-13-14-23-16-18(4)20-9-7-8-19(15-20)17(3)6-2;1-2/h6-9,15-16H,5,10-14H2,1-4H3;1-2H3/b17-6+,18-16+;.

What are the key properties of 1-[(E)-but-2-en-2-yl]-3-[(E)-1-[2-(2-propoxyethoxy)ethoxy]prop-1-en-2-yl]benzene;ethane?

1-[(E)-but-2-en-2-yl]-3-[(E)-1-[2-(2-propoxyethoxy)ethoxy]prop-1-en-2-yl]benzene;ethane has a molecular weight of 348.53 g/mol, XLogP of 5.96, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-but-2-en-2-yl]-3-[(E)-1-[2-(2-propoxyethoxy)ethoxy]prop-1-en-2-yl]benzene;ethane is sourced from PubChem (CID 156647431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).