Ethyl 7-[3-[(E)-1-methylsulfanyloct-2-enyl]-2-oxooxolan-3-yl]hept-5-enoate

C₂₂H₃₆O₄S — CID 70601961

About Ethyl 7-[3-[(E)-1-methylsulfanyloct-2-enyl]-2-oxooxolan-3-yl]hept-5-enoate

Ethyl 7-[3-[(E)-1-methylsulfanyloct-2-enyl]-2-oxooxolan-3-yl]hept-5-enoate (PubChem CID 70601961) has the molecular formula C₂₂H₃₆O₄S and a molecular weight of 396.59 g/mol. Its IUPAC name is ethyl 7-[3-[(E)-1-methylsulfanyloct-2-enyl]-2-oxooxolan-3-yl]hept-5-enoate.

Molecular Properties

• Compound Name: Ethyl 7-[3-[(E)-1-methylsulfanyloct-2-enyl]-2-oxooxolan-3-yl]hept-5-enoate
• PubChem CID: 70601961
• Molecular Formula: C₂₂H₃₆O₄S
• Molecular Weight: 396.59 g/mol
• Exact Mass: 396.23
• IUPAC Name: ethyl 7-[3-[(E)-1-methylsulfanyloct-2-enyl]-2-oxooxolan-3-yl]hept-5-enoate
• SMILES: CCCCC/C=C/C(SC)C1(CC=CCCCC(=O)OCC)CCOC1=O
• InChI: InChI=1S/C22H36O4S/c1-4-6-7-8-11-14-19(27-3)22(17-18-26-21(22)24)16-13-10-9-12-15-20(23)25-5-2/h10-11,13-14,19H,4-9,12,15-18H2,1-3H3/b13-10?,14-11+
• InChIKey: ZZHUMGSNTWZLRF-LMJSHCNKSA-N
• XLogP: 5.47
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.59
LogP ≤ 5	5.47
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'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 7-[3-[(E)-1-methylsulfanyloct-2-enyl]-2-oxooxolan-3-yl]hept-5-enoate?

The IUPAC name of Ethyl 7-[3-[(E)-1-methylsulfanyloct-2-enyl]-2-oxooxolan-3-yl]hept-5-enoate (CID 70601961) is ethyl 7-[3-[(E)-1-methylsulfanyloct-2-enyl]-2-oxooxolan-3-yl]hept-5-enoate.

What is the SMILES notation for Ethyl 7-[3-[(E)-1-methylsulfanyloct-2-enyl]-2-oxooxolan-3-yl]hept-5-enoate?

The canonical SMILES for Ethyl 7-[3-[(E)-1-methylsulfanyloct-2-enyl]-2-oxooxolan-3-yl]hept-5-enoate is CCCCC/C=C/C(SC)C1(CC=CCCCC(=O)OCC)CCOC1=O.

What is the InChIKey of Ethyl 7-[3-[(E)-1-methylsulfanyloct-2-enyl]-2-oxooxolan-3-yl]hept-5-enoate?

The InChIKey is ZZHUMGSNTWZLRF-LMJSHCNKSA-N. The full InChI is InChI=1S/C22H36O4S/c1-4-6-7-8-11-14-19(27-3)22(17-18-26-21(22)24)16-13-10-9-12-15-20(23)25-5-2/h10-11,13-14,19H,4-9,12,15-18H2,1-3H3/b13-10?,14-11+.

What are the key properties of Ethyl 7-[3-[(E)-1-methylsulfanyloct-2-enyl]-2-oxooxolan-3-yl]hept-5-enoate?

Ethyl 7-[3-[(E)-1-methylsulfanyloct-2-enyl]-2-oxooxolan-3-yl]hept-5-enoate has a molecular weight of 396.59 g/mol, XLogP of 5.47, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 7-[3-[(E)-1-methylsulfanyloct-2-enyl]-2-oxooxolan-3-yl]hept-5-enoate is sourced from PubChem (CID 70601961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 70601961 — identifiers, structure, computed properties (public domain)

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