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

C26H40O5 — CID 70590096

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

(Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]hept-5-enoic acid (PubChem CID 70590096) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]hept-5-enoic acid
• PubChem CID: 70590096
• Molecular Formula: C26H40O5
• Molecular Weight: 432.60 g/mol
• Exact Mass: 432.29
• IUPAC Name: (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]hept-5-enoic acid
• SMILES: CC#CCCC(C)(/C=C/[C@H]1CC[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)OC1CCCCO1
• InChI: InChI=1S/C26H40O5/c1-3-4-10-18-26(2,31-25-14-9-11-20-30-25)19-17-21-15-16-23(27)22(21)12-7-5-6-8-13-24(28)29/h5,7,17,19,21-23,25,27H,6,8-16,18,20H2,1-2H3,(H,28,29)/b7-5-,19-17+/t21-,22-,23+,25?,26?/m1/s1
• InChIKey: SZQCUTBBRKFSDF-UJUYMYHUSA-N
• XLogP: 5.24
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.60
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
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,2S,5R)-2-hydroxy-5-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]hept-5-enoic acid (CID 70590096) is (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]hept-5-enoic acid.

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

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

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

The InChIKey is SZQCUTBBRKFSDF-UJUYMYHUSA-N. The full InChI is InChI=1S/C26H40O5/c1-3-4-10-18-26(2,31-25-14-9-11-20-30-25)19-17-21-15-16-23(27)22(21)12-7-5-6-8-13-24(28)29/h5,7,17,19,21-23,25,27H,6,8-16,18,20H2,1-2H3,(H,28,29)/b7-5-,19-17+/t21-,22-,23+,25?,26?/m1/s1.

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

(Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 432.60 g/mol, XLogP of 5.24, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70590096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).