2-[3-(4-but-3-enyl-2-ethylphenyl)-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

C29H34O8 — CID 134246552

About 2-[3-(4-but-3-enyl-2-ethylphenyl)-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

2-[3-(4-but-3-enyl-2-ethylphenyl)-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134246552) has the molecular formula C29H34O8 and a molecular weight of 510.58 g/mol. Its IUPAC name is 2-[3-(4-but-3-enyl-2-ethylphenyl)-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: 2-[3-(4-but-3-enyl-2-ethylphenyl)-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 134246552
• Molecular Formula: C29H34O8
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.23
• IUPAC Name: 2-[3-(4-but-3-enyl-2-ethylphenyl)-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=CCCc1ccc(-c2cc(OCCOC(=O)C(=C)CO)cc(OCOC(=O)C(=C)CO)c2)c(CC)c1
• InChI: InChI=1S/C29H34O8/c1-5-7-8-22-9-10-27(23(6-2)13-22)24-14-25(34-11-12-35-28(32)20(3)17-30)16-26(15-24)36-19-37-29(33)21(4)18-31/h5,9-10,13-16,30-31H,1,3-4,6-8,11-12,17-19H2,2H3
• InChIKey: IKJAJBQZVLGPKM-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-but-3-enyl-2-ethylphenyl)-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of 2-[3-(4-but-3-enyl-2-ethylphenyl)-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (CID 134246552) is 2-[3-(4-but-3-enyl-2-ethylphenyl)-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for 2-[3-(4-but-3-enyl-2-ethylphenyl)-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for 2-[3-(4-but-3-enyl-2-ethylphenyl)-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is C=CCCc1ccc(-c2cc(OCCOC(=O)C(=C)CO)cc(OCOC(=O)C(=C)CO)c2)c(CC)c1.

What is the InChIKey of 2-[3-(4-but-3-enyl-2-ethylphenyl)-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is IKJAJBQZVLGPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O8/c1-5-7-8-22-9-10-27(23(6-2)13-22)24-14-25(34-11-12-35-28(32)20(3)17-30)16-26(15-24)36-19-37-29(33)21(4)18-31/h5,9-10,13-16,30-31H,1,3-4,6-8,11-12,17-19H2,2H3.

What are the key properties of 2-[3-(4-but-3-enyl-2-ethylphenyl)-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

2-[3-(4-but-3-enyl-2-ethylphenyl)-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 510.58 g/mol, XLogP of 3.93, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-but-3-enyl-2-ethylphenyl)-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134246552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).