2-ethoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]acetic acid

C22H34O4 — CID 87561638

About 2-ethoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]acetic acid

2-ethoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]acetic acid (PubChem CID 87561638) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-ethoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-ethoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]acetic acid
• PubChem CID: 87561638
• Molecular Formula: C22H34O4
• Molecular Weight: 362.51 g/mol
• Exact Mass: 362.25
• IUPAC Name: 2-ethoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]acetic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCOC(OCC)C(=O)O
• InChI: InChI=1S/C22H34O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-22(21(23)24)25-4-2/h5-6,8-9,11-12,14-15,17-18,22H,3-4,7,10,13,16,19-20H2,1-2H3,(H,23,24)/b6-5-,9-8-,12-11-,15-14-,18-17-
• InChIKey: XMSTVWGREKMQDB-AAQCHOMXSA-N
• XLogP: 5.59
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.51
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]acetic acid?

The IUPAC name of 2-ethoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]acetic acid (CID 87561638) is 2-ethoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]acetic acid.

What is the SMILES notation for 2-ethoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]acetic acid?

The canonical SMILES for 2-ethoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]acetic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCOC(OCC)C(=O)O.

What is the InChIKey of 2-ethoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]acetic acid?

The InChIKey is XMSTVWGREKMQDB-AAQCHOMXSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-22(21(23)24)25-4-2/h5-6,8-9,11-12,14-15,17-18,22H,3-4,7,10,13,16,19-20H2,1-2H3,(H,23,24)/b6-5-,9-8-,12-11-,15-14-,18-17-.

What are the key properties of 2-ethoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]acetic acid?

2-ethoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]acetic acid has a molecular weight of 362.51 g/mol, XLogP of 5.59, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]acetic acid is sourced from PubChem (CID 87561638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).