3-[3-[(1E,3E,5Z,8Z,10E,14Z)-12-hydroxyheptadeca-1,3,5,8,10,14-hexaenyl]oxiran-2-yl]propanoic acid

C22H30O4 — CID 88928257

About 3-[3-[(1E,3E,5Z,8Z,10E,14Z)-12-hydroxyheptadeca-1,3,5,8,10,14-hexaenyl]oxiran-2-yl]propanoic acid

3-[3-[(1E,3E,5Z,8Z,10E,14Z)-12-hydroxyheptadeca-1,3,5,8,10,14-hexaenyl]oxiran-2-yl]propanoic acid (PubChem CID 88928257) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-[3-[(1E,3E,5Z,8Z,10E,14Z)-12-hydroxyheptadeca-1,3,5,8,10,14-hexaenyl]oxiran-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(1E,3E,5Z,8Z,10E,14Z)-12-hydroxyheptadeca-1,3,5,8,10,14-hexaenyl]oxiran-2-yl]propanoic acid
• PubChem CID: 88928257
• Molecular Formula: C22H30O4
• Molecular Weight: 358.48 g/mol
• Exact Mass: 358.21
• IUPAC Name: 3-[3-[(1E,3E,5Z,8Z,10E,14Z)-12-hydroxyheptadeca-1,3,5,8,10,14-hexaenyl]oxiran-2-yl]propanoic acid
• SMILES: CC/C=C\CC(O)/C=C/C=C\C/C=C\C=C\C=C\C1OC1CCC(=O)O
• InChI: InChI=1S/C22H30O4/c1-2-3-11-14-19(23)15-12-9-7-5-4-6-8-10-13-16-20-21(26-20)17-18-22(24)25/h3-4,6-13,15-16,19-21,23H,2,5,14,17-18H2,1H3,(H,24,25)/b6-4-,9-7-,10-8+,11-3-,15-12+,16-13+
• InChIKey: JQSJFHDWAHTRSL-RNMBKYOUSA-N
• XLogP: 4.51
• TPSA: 70.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.48
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1E,3E,5Z,8Z,10E,14Z)-12-hydroxyheptadeca-1,3,5,8,10,14-hexaenyl]oxiran-2-yl]propanoic acid?

The IUPAC name of 3-[3-[(1E,3E,5Z,8Z,10E,14Z)-12-hydroxyheptadeca-1,3,5,8,10,14-hexaenyl]oxiran-2-yl]propanoic acid (CID 88928257) is 3-[3-[(1E,3E,5Z,8Z,10E,14Z)-12-hydroxyheptadeca-1,3,5,8,10,14-hexaenyl]oxiran-2-yl]propanoic acid.

What is the SMILES notation for 3-[3-[(1E,3E,5Z,8Z,10E,14Z)-12-hydroxyheptadeca-1,3,5,8,10,14-hexaenyl]oxiran-2-yl]propanoic acid?

The canonical SMILES for 3-[3-[(1E,3E,5Z,8Z,10E,14Z)-12-hydroxyheptadeca-1,3,5,8,10,14-hexaenyl]oxiran-2-yl]propanoic acid is CC/C=C\CC(O)/C=C/C=C\C/C=C\C=C\C=C\C1OC1CCC(=O)O.

What is the InChIKey of 3-[3-[(1E,3E,5Z,8Z,10E,14Z)-12-hydroxyheptadeca-1,3,5,8,10,14-hexaenyl]oxiran-2-yl]propanoic acid?

The InChIKey is JQSJFHDWAHTRSL-RNMBKYOUSA-N. The full InChI is InChI=1S/C22H30O4/c1-2-3-11-14-19(23)15-12-9-7-5-4-6-8-10-13-16-20-21(26-20)17-18-22(24)25/h3-4,6-13,15-16,19-21,23H,2,5,14,17-18H2,1H3,(H,24,25)/b6-4-,9-7-,10-8+,11-3-,15-12+,16-13+.

What are the key properties of 3-[3-[(1E,3E,5Z,8Z,10E,14Z)-12-hydroxyheptadeca-1,3,5,8,10,14-hexaenyl]oxiran-2-yl]propanoic acid?

3-[3-[(1E,3E,5Z,8Z,10E,14Z)-12-hydroxyheptadeca-1,3,5,8,10,14-hexaenyl]oxiran-2-yl]propanoic acid has a molecular weight of 358.48 g/mol, XLogP of 4.51, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(1E,3E,5Z,8Z,10E,14Z)-12-hydroxyheptadeca-1,3,5,8,10,14-hexaenyl]oxiran-2-yl]propanoic acid is sourced from PubChem (CID 88928257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).