(3E,5E)-6-bromohexa-3,5-dienal

C6H7BrO — CID 19781138

IUPAC(3E,5E)-6-bromohexa-3,5-dienal
SMILESO=CC/C=C/C=C/Br
InChIInChI=1S/C6H7BrO/c7-5-3-1-2-4-6-8/h1-3,5-6H,4H2/b2-1+,5-3+
InChIKeyTXSATVPNPVAIMB-NRNIAZNESA-N
MW175.03 g/mol
LogP2.04
Rot. Bonds3

About (3E,5E)-6-bromohexa-3,5-dienal

(3E,5E)-6-bromohexa-3,5-dienal (PubChem CID 19781138) has the molecular formula C6H7BrO and a molecular weight of 175.03 g/mol. Its IUPAC name is (3E,5E)-6-bromohexa-3,5-dienal.

Molecular Properties

Compound Name(3E,5E)-6-bromohexa-3,5-dienal
PubChem CID19781138
Molecular FormulaC6H7BrO
Molecular Weight175.03 g/mol
Exact Mass173.97
IUPAC Name(3E,5E)-6-bromohexa-3,5-dienal
SMILESO=CC/C=C/C=C/Br
InChIInChI=1S/C6H7BrO/c7-5-3-1-2-4-6-8/h1-3,5-6H,4H2/b2-1+,5-3+
InChIKeyTXSATVPNPVAIMB-NRNIAZNESA-N
XLogP2.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.03
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-Bromo-(z,e)-4,6-heptadienal
CID 10773986
3,5-Hexadienal
CID 56614405
(E)-5-bromo-3-fluoropent-3-enal
CID 88480509
(E)-6-bromohex-4-enal
CID 15352213
6-Bromo-3-methylhexa-3,5-dienal
CID 54416500
6-Oxohexa-3,5-dienal
CID 54550910
7-Oxohepta-1,2,4-trien-1-olate
CID 57968492
(E)-Hexa-3,5-dienal
CID 59859059
6-Bromohexa-3,5-dienal
CID 73653619
(3Z,5E)-5-bromohepta-3,5-dienal
CID 82371860
7-Bromohepta-4,6-dienal
CID 85263838
(3E,5E)-6-bromo-3-methylhexa-3,5-dienal
CID 88484502

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-bromohexa-3,5-dienal?
The IUPAC name of (3E,5E)-6-bromohexa-3,5-dienal (CID 19781138) is (3E,5E)-6-bromohexa-3,5-dienal.
What is the SMILES notation for (3E,5E)-6-bromohexa-3,5-dienal?
The canonical SMILES for (3E,5E)-6-bromohexa-3,5-dienal is O=CC/C=C/C=C/Br.
What is the InChIKey of (3E,5E)-6-bromohexa-3,5-dienal?
The InChIKey is TXSATVPNPVAIMB-NRNIAZNESA-N. The full InChI is InChI=1S/C6H7BrO/c7-5-3-1-2-4-6-8/h1-3,5-6H,4H2/b2-1+,5-3+.
What are the key properties of (3E,5E)-6-bromohexa-3,5-dienal?
(3E,5E)-6-bromohexa-3,5-dienal has a molecular weight of 175.03 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-bromohexa-3,5-dienal is sourced from PubChem (CID 19781138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).