(3E)-6-bromohexa-1,3-diene

C6H9Br — CID 15620122

IUPAC(3E)-6-bromohexa-1,3-diene
SMILESC=C/C=C/CCBr
InChIInChI=1S/C6H9Br/c1-2-3-4-5-6-7/h2-4H,1,5-6H2/b4-3+
InChIKeyGGEYAKZZSGJDFG-ONEGZZNKSA-N
MW161.04 g/mol
LogP2.51
Rot. Bonds3

About (3E)-6-bromohexa-1,3-diene

(3E)-6-bromohexa-1,3-diene (PubChem CID 15620122) has the molecular formula C6H9Br and a molecular weight of 161.04 g/mol. Its IUPAC name is (3E)-6-bromohexa-1,3-diene.

Molecular Properties

Compound Name(3E)-6-bromohexa-1,3-diene
PubChem CID15620122
Molecular FormulaC6H9Br
Molecular Weight161.04 g/mol
Exact Mass159.99
IUPAC Name(3E)-6-bromohexa-1,3-diene
SMILESC=C/C=C/CCBr
InChIInChI=1S/C6H9Br/c1-2-3-4-5-6-7/h2-4H,1,5-6H2/b4-3+
InChIKeyGGEYAKZZSGJDFG-ONEGZZNKSA-N
XLogP2.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.04
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3E)-6-bromohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Bromo-2-pentene, predominantly trans
CID 5463000
5-Bromopent-2-ene
CID 11073580
3-Hexene, 1-bromo-, (3Z)-
CID 6436340
(2Z)-1-bromopent-2-ene
CID 6110173
1-Bromo-3-hexene
CID 6537741
1,6-Dibromohex-3-ene
CID 13614245
1-Bromohex-3-ene
CID 78709
1-Bromo-3-heptene
CID 3023479
7-Bromohept-3-ene
CID 53676115
6-Bromo-2-hexene
CID 12466003
6-Bromo-3-methylhexa-1,3-diene
CID 54046903
(Z)-5-Bromo-2-pentene
CID 12585837

Frequently Asked Questions

What is the IUPAC name of (3E)-6-bromohexa-1,3-diene?
The IUPAC name of (3E)-6-bromohexa-1,3-diene (CID 15620122) is (3E)-6-bromohexa-1,3-diene.
What is the SMILES notation for (3E)-6-bromohexa-1,3-diene?
The canonical SMILES for (3E)-6-bromohexa-1,3-diene is C=C/C=C/CCBr.
What is the InChIKey of (3E)-6-bromohexa-1,3-diene?
The InChIKey is GGEYAKZZSGJDFG-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H9Br/c1-2-3-4-5-6-7/h2-4H,1,5-6H2/b4-3+.
What are the key properties of (3E)-6-bromohexa-1,3-diene?
(3E)-6-bromohexa-1,3-diene has a molecular weight of 161.04 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-bromohexa-1,3-diene is sourced from PubChem (CID 15620122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).