(2Z,5E)-5-bromo-2-methyl-4-oxohepta-2,5-dienal

C8H9BrO2 — CID 146176919

IUPAC(2Z,5E)-5-bromo-2-methyl-4-oxohepta-2,5-dienal
SMILESC/C=C(/Br)C(=O)/C=C(/C)C=O
InChIInChI=1S/C8H9BrO2/c1-3-7(9)8(11)4-6(2)5-10/h3-5H,1-2H3/b6-4-,7-3+
InChIKeyFYMKFPNNJUWBHF-STCZGFOLSA-N
MW217.06 g/mol
LogP2.00
Rot. Bonds3

About (2Z,5E)-5-bromo-2-methyl-4-oxohepta-2,5-dienal

(2Z,5E)-5-bromo-2-methyl-4-oxohepta-2,5-dienal (PubChem CID 146176919) has the molecular formula C8H9BrO2 and a molecular weight of 217.06 g/mol. Its IUPAC name is (2Z,5E)-5-bromo-2-methyl-4-oxohepta-2,5-dienal.

Molecular Properties

Compound Name(2Z,5E)-5-bromo-2-methyl-4-oxohepta-2,5-dienal
PubChem CID146176919
Molecular FormulaC8H9BrO2
Molecular Weight217.06 g/mol
Exact Mass215.98
IUPAC Name(2Z,5E)-5-bromo-2-methyl-4-oxohepta-2,5-dienal
SMILESC/C=C(/Br)C(=O)/C=C(/C)C=O
InChIInChI=1S/C8H9BrO2/c1-3-7(9)8(11)4-6(2)5-10/h3-5H,1-2H3/b6-4-,7-3+
InChIKeyFYMKFPNNJUWBHF-STCZGFOLSA-N
XLogP2.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.06
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-5-bromo-2-methyl-4-oxohepta-2,5-dienal?
The IUPAC name of (2Z,5E)-5-bromo-2-methyl-4-oxohepta-2,5-dienal (CID 146176919) is (2Z,5E)-5-bromo-2-methyl-4-oxohepta-2,5-dienal.
What is the SMILES notation for (2Z,5E)-5-bromo-2-methyl-4-oxohepta-2,5-dienal?
The canonical SMILES for (2Z,5E)-5-bromo-2-methyl-4-oxohepta-2,5-dienal is C/C=C(/Br)C(=O)/C=C(/C)C=O.
What is the InChIKey of (2Z,5E)-5-bromo-2-methyl-4-oxohepta-2,5-dienal?
The InChIKey is FYMKFPNNJUWBHF-STCZGFOLSA-N. The full InChI is InChI=1S/C8H9BrO2/c1-3-7(9)8(11)4-6(2)5-10/h3-5H,1-2H3/b6-4-,7-3+.
What are the key properties of (2Z,5E)-5-bromo-2-methyl-4-oxohepta-2,5-dienal?
(2Z,5E)-5-bromo-2-methyl-4-oxohepta-2,5-dienal has a molecular weight of 217.06 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-5-bromo-2-methyl-4-oxohepta-2,5-dienal is sourced from PubChem (CID 146176919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).