1-bromo-8-[(3E)-penta-1,3-dien-3-yl]oxyoctane

C13H23BrO — CID 58983893

IUPAC1-bromo-8-[(3E)-penta-1,3-dien-3-yl]oxyoctane
SMILESC=C/C(=C\C)OCCCCCCCCBr
InChIInChI=1S/C13H23BrO/c1-3-13(4-2)15-12-10-8-6-5-7-9-11-14/h3-4H,1,5-12H2,2H3/b13-4+
InChIKeyCARDXERPXNCJNI-YIXHJXPBSA-N
MW275.23 g/mol
LogP4.83
Rot. Bonds10

About 1-bromo-8-[(3E)-penta-1,3-dien-3-yl]oxyoctane

1-bromo-8-[(3E)-penta-1,3-dien-3-yl]oxyoctane (PubChem CID 58983893) has the molecular formula C13H23BrO and a molecular weight of 275.23 g/mol. Its IUPAC name is 1-bromo-8-[(3E)-penta-1,3-dien-3-yl]oxyoctane.

Molecular Properties

Compound Name1-bromo-8-[(3E)-penta-1,3-dien-3-yl]oxyoctane
PubChem CID58983893
Molecular FormulaC13H23BrO
Molecular Weight275.23 g/mol
Exact Mass274.09
IUPAC Name1-bromo-8-[(3E)-penta-1,3-dien-3-yl]oxyoctane
SMILESC=C/C(=C\C)OCCCCCCCCBr
InChIInChI=1S/C13H23BrO/c1-3-13(4-2)15-12-10-8-6-5-7-9-11-14/h3-4H,1,5-12H2,2H3/b13-4+
InChIKeyCARDXERPXNCJNI-YIXHJXPBSA-N
XLogP4.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-8-[(3E)-penta-1,3-dien-3-yl]oxyoctane?
The IUPAC name of 1-bromo-8-[(3E)-penta-1,3-dien-3-yl]oxyoctane (CID 58983893) is 1-bromo-8-[(3E)-penta-1,3-dien-3-yl]oxyoctane.
What is the SMILES notation for 1-bromo-8-[(3E)-penta-1,3-dien-3-yl]oxyoctane?
The canonical SMILES for 1-bromo-8-[(3E)-penta-1,3-dien-3-yl]oxyoctane is C=C/C(=C\C)OCCCCCCCCBr.
What is the InChIKey of 1-bromo-8-[(3E)-penta-1,3-dien-3-yl]oxyoctane?
The InChIKey is CARDXERPXNCJNI-YIXHJXPBSA-N. The full InChI is InChI=1S/C13H23BrO/c1-3-13(4-2)15-12-10-8-6-5-7-9-11-14/h3-4H,1,5-12H2,2H3/b13-4+.
What are the key properties of 1-bromo-8-[(3E)-penta-1,3-dien-3-yl]oxyoctane?
1-bromo-8-[(3E)-penta-1,3-dien-3-yl]oxyoctane has a molecular weight of 275.23 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-8-[(3E)-penta-1,3-dien-3-yl]oxyoctane is sourced from PubChem (CID 58983893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).