[(Z,1E)-1-(2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate

C60H84O9 — CID 145374207

About [(Z,1E)-1-(2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate

[(Z,1E)-1-(2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate (PubChem CID 145374207) has the molecular formula C60H84O9 and a molecular weight of 949.32 g/mol. Its IUPAC name is [(Z,1E)-1-(2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate.

Molecular Properties

• Compound Name: [(Z,1E)-1-(2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate
• PubChem CID: 145374207
• Molecular Formula: C60H84O9
• Molecular Weight: 949.32 g/mol
• Exact Mass: 948.61
• IUPAC Name: [(Z,1E)-1-(2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate
• SMILES: C/C=C\CCCC(=O)OC(C/C=C\CC)C/C=C1\CC=CC1=O.C/C=C\CCCC(=O)OC(C/C=C\CC)C/C=C1\CC=CC1=O.C/C=C\CCCC(=O)OC(C/C=C\CC)C/C=C1\CC=CC1=O
• InChI: InChI=1S/3C20H28O3/c3*1-3-5-7-9-14-20(22)23-18(12-8-6-4-2)16-15-17-11-10-13-19(17)21/h3*3,5-6,8,10,13,15,18H,4,7,9,11-12,14,16H2,1-2H3/b3*5-3-,8-6-,17-15+
• InChIKey: FHZWBAUGCYWHHW-IIUMMOGISA-N
• XLogP: 14.54
• TPSA: 130.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.32
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [(Z,1E)-1-(2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate?

The IUPAC name of [(Z,1E)-1-(2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate (CID 145374207) is [(Z,1E)-1-(2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate.

What is the SMILES notation for [(Z,1E)-1-(2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate?

The canonical SMILES for [(Z,1E)-1-(2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate is C/C=C\CCCC(=O)OC(C/C=C\CC)C/C=C1\CC=CC1=O.C/C=C\CCCC(=O)OC(C/C=C\CC)C/C=C1\CC=CC1=O.C/C=C\CCCC(=O)OC(C/C=C\CC)C/C=C1\CC=CC1=O.

What is the InChIKey of [(Z,1E)-1-(2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate?

The InChIKey is FHZWBAUGCYWHHW-IIUMMOGISA-N. The full InChI is InChI=1S/3C20H28O3/c3*1-3-5-7-9-14-20(22)23-18(12-8-6-4-2)16-15-17-11-10-13-19(17)21/h3*3,5-6,8,10,13,15,18H,4,7,9,11-12,14,16H2,1-2H3/b3*5-3-,8-6-,17-15+.

What are the key properties of [(Z,1E)-1-(2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate?

[(Z,1E)-1-(2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate has a molecular weight of 949.32 g/mol, XLogP of 14.54, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,1E)-1-(2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate is sourced from PubChem (CID 145374207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).