(Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluorooct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enal

C25H40F2O4 — CID 89187817

About (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluorooct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enal

(Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluorooct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enal (PubChem CID 89187817) has the molecular formula C25H40F2O4 and a molecular weight of 442.59 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluorooct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enal.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluorooct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enal
• PubChem CID: 89187817
• Molecular Formula: C25H40F2O4
• Molecular Weight: 442.59 g/mol
• Exact Mass: 442.29
• IUPAC Name: (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluorooct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enal
• SMILES: CCCCCC(F)(F)/C=C/[C@@H]1[C@@H](C/C=C\CCCC=O)[C@@H](O)C[C@H]1OC1CCCCO1
• InChI: InChI=1S/C25H40F2O4/c1-2-3-9-15-25(26,27)16-14-21-20(12-7-5-4-6-10-17-28)22(29)19-23(21)31-24-13-8-11-18-30-24/h5,7,14,16-17,20-24,29H,2-4,6,8-13,15,18-19H2,1H3/b7-5-,16-14+/t20-,21-,22+,23-,24?/m1/s1
• InChIKey: ZAMNWWHUTFSHAH-GSNQCVADSA-N
• XLogP: 5.98
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.59
LogP ≤ 5	5.98
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 (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluorooct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enal?

The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluorooct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enal (CID 89187817) is (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluorooct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enal.

What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluorooct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enal?

The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluorooct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enal is CCCCCC(F)(F)/C=C/[C@@H]1[C@@H](C/C=C\CCCC=O)[C@@H](O)C[C@H]1OC1CCCCO1.

What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluorooct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enal?

The InChIKey is ZAMNWWHUTFSHAH-GSNQCVADSA-N. The full InChI is InChI=1S/C25H40F2O4/c1-2-3-9-15-25(26,27)16-14-21-20(12-7-5-4-6-10-17-28)22(29)19-23(21)31-24-13-8-11-18-30-24/h5,7,14,16-17,20-24,29H,2-4,6,8-13,15,18-19H2,1H3/b7-5-,16-14+/t20-,21-,22+,23-,24?/m1/s1.

What are the key properties of (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluorooct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enal?

(Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluorooct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enal has a molecular weight of 442.59 g/mol, XLogP of 5.98, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluorooct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enal is sourced from PubChem (CID 89187817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).