2-[(1E,3S,5Z)-1-bromoundeca-1,5-dien-3-yl]oxyoxane

C16H27BrO2 — CID 135046075

IUPAC2-[(1E,3S,5Z)-1-bromoundeca-1,5-dien-3-yl]oxyoxane
SMILESCCCCC/C=C\C[C@@H](/C=C/Br)OC1CCCCO1
InChIInChI=1S/C16H27BrO2/c1-2-3-4-5-6-7-10-15(12-13-17)19-16-11-8-9-14-18-16/h6-7,12-13,15-16H,2-5,8-11,14H2,1H3/b7-6-,13-12+/t15-,16?/m0/s1
InChIKeyUWDDVZDBJIKWJR-GXRZVBRCSA-N
MW331.29 g/mol
LogP5.33
Rot. Bonds9

About 2-[(1E,3S,5Z)-1-bromoundeca-1,5-dien-3-yl]oxyoxane

2-[(1E,3S,5Z)-1-bromoundeca-1,5-dien-3-yl]oxyoxane (PubChem CID 135046075) has the molecular formula C16H27BrO2 and a molecular weight of 331.29 g/mol. Its IUPAC name is 2-[(1E,3S,5Z)-1-bromoundeca-1,5-dien-3-yl]oxyoxane.

Molecular Properties

Compound Name2-[(1E,3S,5Z)-1-bromoundeca-1,5-dien-3-yl]oxyoxane
PubChem CID135046075
Molecular FormulaC16H27BrO2
Molecular Weight331.29 g/mol
Exact Mass330.12
IUPAC Name2-[(1E,3S,5Z)-1-bromoundeca-1,5-dien-3-yl]oxyoxane
SMILESCCCCC/C=C\C[C@@H](/C=C/Br)OC1CCCCO1
InChIInChI=1S/C16H27BrO2/c1-2-3-4-5-6-7-10-15(12-13-17)19-16-11-8-9-14-18-16/h6-7,12-13,15-16H,2-5,8-11,14H2,1H3/b7-6-,13-12+/t15-,16?/m0/s1
InChIKeyUWDDVZDBJIKWJR-GXRZVBRCSA-N
XLogP5.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.29
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3S,5Z)-1-bromoundeca-1,5-dien-3-yl]oxyoxane?
The IUPAC name of 2-[(1E,3S,5Z)-1-bromoundeca-1,5-dien-3-yl]oxyoxane (CID 135046075) is 2-[(1E,3S,5Z)-1-bromoundeca-1,5-dien-3-yl]oxyoxane.
What is the SMILES notation for 2-[(1E,3S,5Z)-1-bromoundeca-1,5-dien-3-yl]oxyoxane?
The canonical SMILES for 2-[(1E,3S,5Z)-1-bromoundeca-1,5-dien-3-yl]oxyoxane is CCCCC/C=C\C[C@@H](/C=C/Br)OC1CCCCO1.
What is the InChIKey of 2-[(1E,3S,5Z)-1-bromoundeca-1,5-dien-3-yl]oxyoxane?
The InChIKey is UWDDVZDBJIKWJR-GXRZVBRCSA-N. The full InChI is InChI=1S/C16H27BrO2/c1-2-3-4-5-6-7-10-15(12-13-17)19-16-11-8-9-14-18-16/h6-7,12-13,15-16H,2-5,8-11,14H2,1H3/b7-6-,13-12+/t15-,16?/m0/s1.
What are the key properties of 2-[(1E,3S,5Z)-1-bromoundeca-1,5-dien-3-yl]oxyoxane?
2-[(1E,3S,5Z)-1-bromoundeca-1,5-dien-3-yl]oxyoxane has a molecular weight of 331.29 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3S,5Z)-1-bromoundeca-1,5-dien-3-yl]oxyoxane is sourced from PubChem (CID 135046075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).