(Z)-7-[(1R,2R)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid

C25H36O5 — CID 70588280

About (Z)-7-[(1R,2R)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 70588280) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is (Z)-7-[(1R,2R)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2R)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid
• PubChem CID: 70588280
• Molecular Formula: C25H36O5
• Molecular Weight: 416.56 g/mol
• Exact Mass: 416.26
• IUPAC Name: (Z)-7-[(1R,2R)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid
• SMILES: CC#CCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1C/C=C\CCCC(=O)O)OC1CCCCO1
• InChI: InChI=1S/C25H36O5/c1-2-3-6-11-21(30-25-14-9-10-19-29-25)17-15-20-16-18-23(26)22(20)12-7-4-5-8-13-24(27)28/h4,7,15,17,20-22,25H,5-6,8-14,16,18-19H2,1H3,(H,27,28)/b7-4-,17-15+/t20-,21-,22+,25?/m0/s1
• InChIKey: HCRSCGUIWJIGTM-KKZXPEHFSA-N
• XLogP: 5.05
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.56
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R,2R)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 70588280) is (Z)-7-[(1R,2R)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1R,2R)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1R,2R)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid is CC#CCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1C/C=C\CCCC(=O)O)OC1CCCCO1.

What is the InChIKey of (Z)-7-[(1R,2R)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid?

The InChIKey is HCRSCGUIWJIGTM-KKZXPEHFSA-N. The full InChI is InChI=1S/C25H36O5/c1-2-3-6-11-21(30-25-14-9-10-19-29-25)17-15-20-16-18-23(26)22(20)12-7-4-5-8-13-24(27)28/h4,7,15,17,20-22,25H,5-6,8-14,16,18-19H2,1H3,(H,27,28)/b7-4-,17-15+/t20-,21-,22+,25?/m0/s1.

What are the key properties of (Z)-7-[(1R,2R)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid?

(Z)-7-[(1R,2R)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 416.56 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2R)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70588280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).