methyl 4-[3-[(2Z,5Z,8Z)-1-acetyloxytetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate

C23H36O5 — CID 156679709

About methyl 4-[3-[(2Z,5Z,8Z)-1-acetyloxytetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate

methyl 4-[3-[(2Z,5Z,8Z)-1-acetyloxytetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate (PubChem CID 156679709) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is methyl 4-[3-[(2Z,5Z,8Z)-1-acetyloxytetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[3-[(2Z,5Z,8Z)-1-acetyloxytetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate
• PubChem CID: 156679709
• Molecular Formula: C23H36O5
• Molecular Weight: 392.54 g/mol
• Exact Mass: 392.26
• IUPAC Name: methyl 4-[3-[(2Z,5Z,8Z)-1-acetyloxytetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C(OC(C)=O)C1OC1CCCC(=O)OC
• InChI: InChI=1S/C23H36O5/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(27-19(2)24)23-21(28-23)17-15-18-22(25)26-3/h8-9,11-12,14,16,20-21,23H,4-7,10,13,15,17-18H2,1-3H3/b9-8-,12-11-,16-14-
• InChIKey: JBZVCSLJUDHTKF-WURHYBAGSA-N
• XLogP: 5.06
• TPSA: 65.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.54
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(2Z,5Z,8Z)-1-acetyloxytetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate?

The IUPAC name of methyl 4-[3-[(2Z,5Z,8Z)-1-acetyloxytetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate (CID 156679709) is methyl 4-[3-[(2Z,5Z,8Z)-1-acetyloxytetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate.

What is the SMILES notation for methyl 4-[3-[(2Z,5Z,8Z)-1-acetyloxytetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate?

The canonical SMILES for methyl 4-[3-[(2Z,5Z,8Z)-1-acetyloxytetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate is CCCCC/C=C\C/C=C\C/C=C\C(OC(C)=O)C1OC1CCCC(=O)OC.

What is the InChIKey of methyl 4-[3-[(2Z,5Z,8Z)-1-acetyloxytetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate?

The InChIKey is JBZVCSLJUDHTKF-WURHYBAGSA-N. The full InChI is InChI=1S/C23H36O5/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(27-19(2)24)23-21(28-23)17-15-18-22(25)26-3/h8-9,11-12,14,16,20-21,23H,4-7,10,13,15,17-18H2,1-3H3/b9-8-,12-11-,16-14-.

What are the key properties of methyl 4-[3-[(2Z,5Z,8Z)-1-acetyloxytetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate?

methyl 4-[3-[(2Z,5Z,8Z)-1-acetyloxytetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate has a molecular weight of 392.54 g/mol, XLogP of 5.06, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[(2Z,5Z,8Z)-1-acetyloxytetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate is sourced from PubChem (CID 156679709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).