(3E,5Z)-4-(2-bromoethoxy)hepta-1,3,5-triene

C9H13BrO — CID 89282757

IUPAC(3E,5Z)-4-(2-bromoethoxy)hepta-1,3,5-triene
SMILESC=C/C=C(\C=C/C)OCCBr
InChIInChI=1S/C9H13BrO/c1-3-5-9(6-4-2)11-8-7-10/h3-6H,1,7-8H2,2H3/b6-4-,9-5+
InChIKeyLJEFOJLKWURSHO-QUNSIMLLSA-N
MW217.11 g/mol
LogP3.04
Rot. Bonds5

About (3E,5Z)-4-(2-bromoethoxy)hepta-1,3,5-triene

(3E,5Z)-4-(2-bromoethoxy)hepta-1,3,5-triene (PubChem CID 89282757) has the molecular formula C9H13BrO and a molecular weight of 217.11 g/mol. Its IUPAC name is (3E,5Z)-4-(2-bromoethoxy)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5Z)-4-(2-bromoethoxy)hepta-1,3,5-triene
PubChem CID89282757
Molecular FormulaC9H13BrO
Molecular Weight217.11 g/mol
Exact Mass216.01
IUPAC Name(3E,5Z)-4-(2-bromoethoxy)hepta-1,3,5-triene
SMILESC=C/C=C(\C=C/C)OCCBr
InChIInChI=1S/C9H13BrO/c1-3-5-9(6-4-2)11-8-7-10/h3-6H,1,7-8H2,2H3/b6-4-,9-5+
InChIKeyLJEFOJLKWURSHO-QUNSIMLLSA-N
XLogP3.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (3E,5Z)-4-(2-bromoethoxy)hepta-1,3,5-triene?
The IUPAC name of (3E,5Z)-4-(2-bromoethoxy)hepta-1,3,5-triene (CID 89282757) is (3E,5Z)-4-(2-bromoethoxy)hepta-1,3,5-triene.
What is the SMILES notation for (3E,5Z)-4-(2-bromoethoxy)hepta-1,3,5-triene?
The canonical SMILES for (3E,5Z)-4-(2-bromoethoxy)hepta-1,3,5-triene is C=C/C=C(\C=C/C)OCCBr.
What is the InChIKey of (3E,5Z)-4-(2-bromoethoxy)hepta-1,3,5-triene?
The InChIKey is LJEFOJLKWURSHO-QUNSIMLLSA-N. The full InChI is InChI=1S/C9H13BrO/c1-3-5-9(6-4-2)11-8-7-10/h3-6H,1,7-8H2,2H3/b6-4-,9-5+.
What are the key properties of (3E,5Z)-4-(2-bromoethoxy)hepta-1,3,5-triene?
(3E,5Z)-4-(2-bromoethoxy)hepta-1,3,5-triene has a molecular weight of 217.11 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-(2-bromoethoxy)hepta-1,3,5-triene is sourced from PubChem (CID 89282757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).