ethyl (Z,5R)-2-[(E)-4-methyl-7-oxohept-3-enyl]-8-oxo-5-prop-1-en-2-ylnon-2-enoate

C22H34O4 — CID 11325946

About ethyl (Z,5R)-2-[(E)-4-methyl-7-oxohept-3-enyl]-8-oxo-5-prop-1-en-2-ylnon-2-enoate

ethyl (Z,5R)-2-[(E)-4-methyl-7-oxohept-3-enyl]-8-oxo-5-prop-1-en-2-ylnon-2-enoate (PubChem CID 11325946) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is ethyl (Z,5R)-2-[(E)-4-methyl-7-oxohept-3-enyl]-8-oxo-5-prop-1-en-2-ylnon-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z,5R)-2-[(E)-4-methyl-7-oxohept-3-enyl]-8-oxo-5-prop-1-en-2-ylnon-2-enoate
• PubChem CID: 11325946
• Molecular Formula: C22H34O4
• Molecular Weight: 362.51 g/mol
• Exact Mass: 362.25
• IUPAC Name: ethyl (Z,5R)-2-[(E)-4-methyl-7-oxohept-3-enyl]-8-oxo-5-prop-1-en-2-ylnon-2-enoate
• SMILES: C=C(C)[C@@H](C/C=C(/CC/C=C(\C)CCC=O)C(=O)OCC)CCC(C)=O
• InChI: InChI=1S/C22H34O4/c1-6-26-22(25)21(11-7-9-18(4)10-8-16-23)15-14-20(17(2)3)13-12-19(5)24/h9,15-16,20H,2,6-8,10-14H2,1,3-5H3/b18-9+,21-15-/t20-/m1/s1
• InChIKey: XTFLDCCMGIXTKE-RRZHUSPYSA-N
• XLogP: 5.13
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.51
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 ethyl (Z,5R)-2-[(E)-4-methyl-7-oxohept-3-enyl]-8-oxo-5-prop-1-en-2-ylnon-2-enoate?

The IUPAC name of ethyl (Z,5R)-2-[(E)-4-methyl-7-oxohept-3-enyl]-8-oxo-5-prop-1-en-2-ylnon-2-enoate (CID 11325946) is ethyl (Z,5R)-2-[(E)-4-methyl-7-oxohept-3-enyl]-8-oxo-5-prop-1-en-2-ylnon-2-enoate.

What is the SMILES notation for ethyl (Z,5R)-2-[(E)-4-methyl-7-oxohept-3-enyl]-8-oxo-5-prop-1-en-2-ylnon-2-enoate?

The canonical SMILES for ethyl (Z,5R)-2-[(E)-4-methyl-7-oxohept-3-enyl]-8-oxo-5-prop-1-en-2-ylnon-2-enoate is C=C(C)[C@@H](C/C=C(/CC/C=C(\C)CCC=O)C(=O)OCC)CCC(C)=O.

What is the InChIKey of ethyl (Z,5R)-2-[(E)-4-methyl-7-oxohept-3-enyl]-8-oxo-5-prop-1-en-2-ylnon-2-enoate?

The InChIKey is XTFLDCCMGIXTKE-RRZHUSPYSA-N. The full InChI is InChI=1S/C22H34O4/c1-6-26-22(25)21(11-7-9-18(4)10-8-16-23)15-14-20(17(2)3)13-12-19(5)24/h9,15-16,20H,2,6-8,10-14H2,1,3-5H3/b18-9+,21-15-/t20-/m1/s1.

What are the key properties of ethyl (Z,5R)-2-[(E)-4-methyl-7-oxohept-3-enyl]-8-oxo-5-prop-1-en-2-ylnon-2-enoate?

ethyl (Z,5R)-2-[(E)-4-methyl-7-oxohept-3-enyl]-8-oxo-5-prop-1-en-2-ylnon-2-enoate has a molecular weight of 362.51 g/mol, XLogP of 5.13, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z,5R)-2-[(E)-4-methyl-7-oxohept-3-enyl]-8-oxo-5-prop-1-en-2-ylnon-2-enoate is sourced from PubChem (CID 11325946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).