(5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4,4-difluoro-8-oxooct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

C26H38F2O5 — CID 139600983

About (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4,4-difluoro-8-oxooct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

(5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4,4-difluoro-8-oxooct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (PubChem CID 139600983) has the molecular formula C26H38F2O5 and a molecular weight of 468.58 g/mol. Its IUPAC name is (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4,4-difluoro-8-oxooct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.

Molecular Properties

• Compound Name: (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4,4-difluoro-8-oxooct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
• PubChem CID: 139600983
• Molecular Formula: C26H38F2O5
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.27
• IUPAC Name: (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4,4-difluoro-8-oxooct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
• SMILES: O=CCCCC(F)(F)C/C=C/[C@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1OC1CCCCO1
• InChI: InChI=1S/C26H38F2O5/c27-26(28,12-4-5-14-29)13-7-9-21-22-17-19(8-1-2-10-24(30)31)16-20(22)18-23(21)33-25-11-3-6-15-32-25/h7-9,14,20-23,25H,1-6,10-13,15-18H2,(H,30,31)/b9-7+,19-8+/t20-,21-,22-,23+,25?/m0/s1
• InChIKey: FVRKORXQFGIISA-FREVEJDNSA-N
• XLogP: 6.08
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4,4-difluoro-8-oxooct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?

The IUPAC name of (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4,4-difluoro-8-oxooct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (CID 139600983) is (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4,4-difluoro-8-oxooct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.

What is the SMILES notation for (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4,4-difluoro-8-oxooct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?

The canonical SMILES for (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4,4-difluoro-8-oxooct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is O=CCCCC(F)(F)C/C=C/[C@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1OC1CCCCO1.

What is the InChIKey of (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4,4-difluoro-8-oxooct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?

The InChIKey is FVRKORXQFGIISA-FREVEJDNSA-N. The full InChI is InChI=1S/C26H38F2O5/c27-26(28,12-4-5-14-29)13-7-9-21-22-17-19(8-1-2-10-24(30)31)16-20(22)18-23(21)33-25-11-3-6-15-32-25/h7-9,14,20-23,25H,1-6,10-13,15-18H2,(H,30,31)/b9-7+,19-8+/t20-,21-,22-,23+,25?/m0/s1.

What are the key properties of (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4,4-difluoro-8-oxooct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?

(5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4,4-difluoro-8-oxooct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid has a molecular weight of 468.58 g/mol, XLogP of 6.08, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4,4-difluoro-8-oxooct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is sourced from PubChem (CID 139600983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).