2-[7-[(1R,2S)-2-oct-1-enylcyclopentyl]-1-(oxan-2-yloxy)hepta-4,5-dienoxy]oxane

C30H50O4 — CID 57276672

About 2-[7-[(1R,2S)-2-oct-1-enylcyclopentyl]-1-(oxan-2-yloxy)hepta-4,5-dienoxy]oxane

2-[7-[(1R,2S)-2-oct-1-enylcyclopentyl]-1-(oxan-2-yloxy)hepta-4,5-dienoxy]oxane (PubChem CID 57276672) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is 2-[7-[(1R,2S)-2-oct-1-enylcyclopentyl]-1-(oxan-2-yloxy)hepta-4,5-dienoxy]oxane.

Molecular Properties

• Compound Name: 2-[7-[(1R,2S)-2-oct-1-enylcyclopentyl]-1-(oxan-2-yloxy)hepta-4,5-dienoxy]oxane
• PubChem CID: 57276672
• Molecular Formula: C30H50O4
• Molecular Weight: 474.73 g/mol
• Exact Mass: 474.37
• IUPAC Name: 2-[7-[(1R,2S)-2-oct-1-enylcyclopentyl]-1-(oxan-2-yloxy)hepta-4,5-dienoxy]oxane
• SMILES: CCCCCCC=C[C@H]1CCC[C@@H]1CC=C=CCCC(OC1CCCCO1)OC1CCCCO1
• InChI: InChI=1S/C30H50O4/c1-2-3-4-5-6-9-17-26-19-16-20-27(26)18-10-7-8-11-23-30(33-28-21-12-14-24-31-28)34-29-22-13-15-25-32-29/h8-10,17,26-30H,2-6,11-16,18-25H2,1H3/t7?,26-,27-,28?,29?,30?/m0/s1
• InChIKey: SLBXGNNIAKVAQO-YKTYOWKBSA-N
• XLogP: 8.22
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.73
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(1R,2S)-2-oct-1-enylcyclopentyl]-1-(oxan-2-yloxy)hepta-4,5-dienoxy]oxane?

The IUPAC name of 2-[7-[(1R,2S)-2-oct-1-enylcyclopentyl]-1-(oxan-2-yloxy)hepta-4,5-dienoxy]oxane (CID 57276672) is 2-[7-[(1R,2S)-2-oct-1-enylcyclopentyl]-1-(oxan-2-yloxy)hepta-4,5-dienoxy]oxane.

What is the SMILES notation for 2-[7-[(1R,2S)-2-oct-1-enylcyclopentyl]-1-(oxan-2-yloxy)hepta-4,5-dienoxy]oxane?

The canonical SMILES for 2-[7-[(1R,2S)-2-oct-1-enylcyclopentyl]-1-(oxan-2-yloxy)hepta-4,5-dienoxy]oxane is CCCCCCC=C[C@H]1CCC[C@@H]1CC=C=CCCC(OC1CCCCO1)OC1CCCCO1.

What is the InChIKey of 2-[7-[(1R,2S)-2-oct-1-enylcyclopentyl]-1-(oxan-2-yloxy)hepta-4,5-dienoxy]oxane?

The InChIKey is SLBXGNNIAKVAQO-YKTYOWKBSA-N. The full InChI is InChI=1S/C30H50O4/c1-2-3-4-5-6-9-17-26-19-16-20-27(26)18-10-7-8-11-23-30(33-28-21-12-14-24-31-28)34-29-22-13-15-25-32-29/h8-10,17,26-30H,2-6,11-16,18-25H2,1H3/t7?,26-,27-,28?,29?,30?/m0/s1.

What are the key properties of 2-[7-[(1R,2S)-2-oct-1-enylcyclopentyl]-1-(oxan-2-yloxy)hepta-4,5-dienoxy]oxane?

2-[7-[(1R,2S)-2-oct-1-enylcyclopentyl]-1-(oxan-2-yloxy)hepta-4,5-dienoxy]oxane has a molecular weight of 474.73 g/mol, XLogP of 8.22, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(1R,2S)-2-oct-1-enylcyclopentyl]-1-(oxan-2-yloxy)hepta-4,5-dienoxy]oxane is sourced from PubChem (CID 57276672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).