2-[(E,3S)-1-[(1S,2S)-2-(7-bromoheptyl)cyclopentyl]oct-1-en-3-yl]oxyoxane

C25H45BrO2 — CID 22808738

IUPAC2-[(E,3S)-1-[(1S,2S)-2-(7-bromoheptyl)cyclopentyl]oct-1-en-3-yl]oxyoxane
SMILESCCCCC[C@@H](/C=C/[C@H]1CCC[C@@H]1CCCCCCCBr)OC1CCCCO1
InChIInChI=1S/C25H45BrO2/c1-2-3-7-16-24(28-25-17-9-11-21-27-25)19-18-23-15-12-14-22(23)13-8-5-4-6-10-20-26/h18-19,22-25H,2-17,20-21H2,1H3/b19-18+/t22-,23+,24-,25?/m0/s1
InChIKeyBILQLEQOWUPVDH-SDXYGMICSA-N
MW457.54 g/mol
LogP8.19
Rot. Bonds15

About 2-[(E,3S)-1-[(1S,2S)-2-(7-bromoheptyl)cyclopentyl]oct-1-en-3-yl]oxyoxane

2-[(E,3S)-1-[(1S,2S)-2-(7-bromoheptyl)cyclopentyl]oct-1-en-3-yl]oxyoxane (PubChem CID 22808738) has the molecular formula C25H45BrO2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 2-[(E,3S)-1-[(1S,2S)-2-(7-bromoheptyl)cyclopentyl]oct-1-en-3-yl]oxyoxane.

Molecular Properties

Compound Name2-[(E,3S)-1-[(1S,2S)-2-(7-bromoheptyl)cyclopentyl]oct-1-en-3-yl]oxyoxane
PubChem CID22808738
Molecular FormulaC25H45BrO2
Molecular Weight457.54 g/mol
Exact Mass456.26
IUPAC Name2-[(E,3S)-1-[(1S,2S)-2-(7-bromoheptyl)cyclopentyl]oct-1-en-3-yl]oxyoxane
SMILESCCCCC[C@@H](/C=C/[C@H]1CCC[C@@H]1CCCCCCCBr)OC1CCCCO1
InChIInChI=1S/C25H45BrO2/c1-2-3-7-16-24(28-25-17-9-11-21-27-25)19-18-23-15-12-14-22(23)13-8-5-4-6-10-20-26/h18-19,22-25H,2-17,20-21H2,1H3/b19-18+/t22-,23+,24-,25?/m0/s1
InChIKeyBILQLEQOWUPVDH-SDXYGMICSA-N
XLogP8.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E,3S)-1-[(1S,2S)-2-(7-bromoheptyl)cyclopentyl]oct-1-en-3-yl]oxyoxane?
The IUPAC name of 2-[(E,3S)-1-[(1S,2S)-2-(7-bromoheptyl)cyclopentyl]oct-1-en-3-yl]oxyoxane (CID 22808738) is 2-[(E,3S)-1-[(1S,2S)-2-(7-bromoheptyl)cyclopentyl]oct-1-en-3-yl]oxyoxane.
What is the SMILES notation for 2-[(E,3S)-1-[(1S,2S)-2-(7-bromoheptyl)cyclopentyl]oct-1-en-3-yl]oxyoxane?
The canonical SMILES for 2-[(E,3S)-1-[(1S,2S)-2-(7-bromoheptyl)cyclopentyl]oct-1-en-3-yl]oxyoxane is CCCCC[C@@H](/C=C/[C@H]1CCC[C@@H]1CCCCCCCBr)OC1CCCCO1.
What is the InChIKey of 2-[(E,3S)-1-[(1S,2S)-2-(7-bromoheptyl)cyclopentyl]oct-1-en-3-yl]oxyoxane?
The InChIKey is BILQLEQOWUPVDH-SDXYGMICSA-N. The full InChI is InChI=1S/C25H45BrO2/c1-2-3-7-16-24(28-25-17-9-11-21-27-25)19-18-23-15-12-14-22(23)13-8-5-4-6-10-20-26/h18-19,22-25H,2-17,20-21H2,1H3/b19-18+/t22-,23+,24-,25?/m0/s1.
What are the key properties of 2-[(E,3S)-1-[(1S,2S)-2-(7-bromoheptyl)cyclopentyl]oct-1-en-3-yl]oxyoxane?
2-[(E,3S)-1-[(1S,2S)-2-(7-bromoheptyl)cyclopentyl]oct-1-en-3-yl]oxyoxane has a molecular weight of 457.54 g/mol, XLogP of 8.19, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3S)-1-[(1S,2S)-2-(7-bromoheptyl)cyclopentyl]oct-1-en-3-yl]oxyoxane is sourced from PubChem (CID 22808738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).