(3E)-2-bromo-4-ethoxyhexa-1,3-diene

C8H13BrO — CID 134176188

IUPAC(3E)-2-bromo-4-ethoxyhexa-1,3-diene
SMILESC=C(Br)/C=C(\CC)OCC
InChIInChI=1S/C8H13BrO/c1-4-8(10-5-2)6-7(3)9/h6H,3-5H2,1-2H3/b8-6+
InChIKeyDKYQHAHNGQXIMD-SOFGYWHQSA-N
MW205.09 g/mol
LogP3.23
Rot. Bonds4

About (3E)-2-bromo-4-ethoxyhexa-1,3-diene

(3E)-2-bromo-4-ethoxyhexa-1,3-diene (PubChem CID 134176188) has the molecular formula C8H13BrO and a molecular weight of 205.09 g/mol. Its IUPAC name is (3E)-2-bromo-4-ethoxyhexa-1,3-diene.

Molecular Properties

Compound Name(3E)-2-bromo-4-ethoxyhexa-1,3-diene
PubChem CID134176188
Molecular FormulaC8H13BrO
Molecular Weight205.09 g/mol
Exact Mass204.01
IUPAC Name(3E)-2-bromo-4-ethoxyhexa-1,3-diene
SMILESC=C(Br)/C=C(\CC)OCC
InChIInChI=1S/C8H13BrO/c1-4-8(10-5-2)6-7(3)9/h6H,3-5H2,1-2H3/b8-6+
InChIKeyDKYQHAHNGQXIMD-SOFGYWHQSA-N
XLogP3.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.09
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-bromo-4-ethoxyhexa-1,3-diene?
The IUPAC name of (3E)-2-bromo-4-ethoxyhexa-1,3-diene (CID 134176188) is (3E)-2-bromo-4-ethoxyhexa-1,3-diene.
What is the SMILES notation for (3E)-2-bromo-4-ethoxyhexa-1,3-diene?
The canonical SMILES for (3E)-2-bromo-4-ethoxyhexa-1,3-diene is C=C(Br)/C=C(\CC)OCC.
What is the InChIKey of (3E)-2-bromo-4-ethoxyhexa-1,3-diene?
The InChIKey is DKYQHAHNGQXIMD-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H13BrO/c1-4-8(10-5-2)6-7(3)9/h6H,3-5H2,1-2H3/b8-6+.
What are the key properties of (3E)-2-bromo-4-ethoxyhexa-1,3-diene?
(3E)-2-bromo-4-ethoxyhexa-1,3-diene has a molecular weight of 205.09 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-bromo-4-ethoxyhexa-1,3-diene is sourced from PubChem (CID 134176188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).