(3E,5E)-1-bromo-3-[(1E)-buta-1,3-dienyl]octa-3,5,7-trien-2-one

C12H13BrO — CID 143907200

IUPAC(3E,5E)-1-bromo-3-[(1E)-buta-1,3-dienyl]octa-3,5,7-trien-2-one
SMILESC=C/C=C/C=C(\C=C\C=C)C(=O)CBr
InChIInChI=1S/C12H13BrO/c1-3-5-7-9-11(8-6-4-2)12(14)10-13/h3-9H,1-2,10H2/b7-5+,8-6+,11-9+
InChIKeyDOIZNVVKXYWQHU-NDNIUKBNSA-N
MW253.14 g/mol
LogP3.36
Rot. Bonds6

About (3E,5E)-1-bromo-3-[(1E)-buta-1,3-dienyl]octa-3,5,7-trien-2-one

(3E,5E)-1-bromo-3-[(1E)-buta-1,3-dienyl]octa-3,5,7-trien-2-one (PubChem CID 143907200) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is (3E,5E)-1-bromo-3-[(1E)-buta-1,3-dienyl]octa-3,5,7-trien-2-one.

Molecular Properties

Compound Name(3E,5E)-1-bromo-3-[(1E)-buta-1,3-dienyl]octa-3,5,7-trien-2-one
PubChem CID143907200
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name(3E,5E)-1-bromo-3-[(1E)-buta-1,3-dienyl]octa-3,5,7-trien-2-one
SMILESC=C/C=C/C=C(\C=C\C=C)C(=O)CBr
InChIInChI=1S/C12H13BrO/c1-3-5-7-9-11(8-6-4-2)12(14)10-13/h3-9H,1-2,10H2/b7-5+,8-6+,11-9+
InChIKeyDOIZNVVKXYWQHU-NDNIUKBNSA-N
XLogP3.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-bromo-3-[(1E)-buta-1,3-dienyl]octa-3,5,7-trien-2-one?
The IUPAC name of (3E,5E)-1-bromo-3-[(1E)-buta-1,3-dienyl]octa-3,5,7-trien-2-one (CID 143907200) is (3E,5E)-1-bromo-3-[(1E)-buta-1,3-dienyl]octa-3,5,7-trien-2-one.
What is the SMILES notation for (3E,5E)-1-bromo-3-[(1E)-buta-1,3-dienyl]octa-3,5,7-trien-2-one?
The canonical SMILES for (3E,5E)-1-bromo-3-[(1E)-buta-1,3-dienyl]octa-3,5,7-trien-2-one is C=C/C=C/C=C(\C=C\C=C)C(=O)CBr.
What is the InChIKey of (3E,5E)-1-bromo-3-[(1E)-buta-1,3-dienyl]octa-3,5,7-trien-2-one?
The InChIKey is DOIZNVVKXYWQHU-NDNIUKBNSA-N. The full InChI is InChI=1S/C12H13BrO/c1-3-5-7-9-11(8-6-4-2)12(14)10-13/h3-9H,1-2,10H2/b7-5+,8-6+,11-9+.
What are the key properties of (3E,5E)-1-bromo-3-[(1E)-buta-1,3-dienyl]octa-3,5,7-trien-2-one?
(3E,5E)-1-bromo-3-[(1E)-buta-1,3-dienyl]octa-3,5,7-trien-2-one has a molecular weight of 253.14 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-bromo-3-[(1E)-buta-1,3-dienyl]octa-3,5,7-trien-2-one is sourced from PubChem (CID 143907200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).