(3E,5Z)-4-bromo-3-methylhepta-1,3,5-triene

C8H11Br — CID 144800259

IUPAC(3E,5Z)-4-bromo-3-methylhepta-1,3,5-triene
SMILESC=C/C(C)=C(Br)\C=C/C
InChIInChI=1S/C8H11Br/c1-4-6-8(9)7(3)5-2/h4-6H,2H2,1,3H3/b6-4-,8-7+
InChIKeyHNFIDODSRUSDOS-IQTBQJLQSA-N
MW187.08 g/mol
LogP3.42
Rot. Bonds2

About (3E,5Z)-4-bromo-3-methylhepta-1,3,5-triene

(3E,5Z)-4-bromo-3-methylhepta-1,3,5-triene (PubChem CID 144800259) has the molecular formula C8H11Br and a molecular weight of 187.08 g/mol. Its IUPAC name is (3E,5Z)-4-bromo-3-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5Z)-4-bromo-3-methylhepta-1,3,5-triene
PubChem CID144800259
Molecular FormulaC8H11Br
Molecular Weight187.08 g/mol
Exact Mass186.00
IUPAC Name(3E,5Z)-4-bromo-3-methylhepta-1,3,5-triene
SMILESC=C/C(C)=C(Br)\C=C/C
InChIInChI=1S/C8H11Br/c1-4-6-8(9)7(3)5-2/h4-6H,2H2,1,3H3/b6-4-,8-7+
InChIKeyHNFIDODSRUSDOS-IQTBQJLQSA-N
XLogP3.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.08
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3E,5Z)-4-bromo-3-methylhepta-1,3,5-triene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-4-bromo-3-methylhepta-1,3,5-triene?
The IUPAC name of (3E,5Z)-4-bromo-3-methylhepta-1,3,5-triene (CID 144800259) is (3E,5Z)-4-bromo-3-methylhepta-1,3,5-triene.
What is the SMILES notation for (3E,5Z)-4-bromo-3-methylhepta-1,3,5-triene?
The canonical SMILES for (3E,5Z)-4-bromo-3-methylhepta-1,3,5-triene is C=C/C(C)=C(Br)\C=C/C.
What is the InChIKey of (3E,5Z)-4-bromo-3-methylhepta-1,3,5-triene?
The InChIKey is HNFIDODSRUSDOS-IQTBQJLQSA-N. The full InChI is InChI=1S/C8H11Br/c1-4-6-8(9)7(3)5-2/h4-6H,2H2,1,3H3/b6-4-,8-7+.
What are the key properties of (3E,5Z)-4-bromo-3-methylhepta-1,3,5-triene?
(3E,5Z)-4-bromo-3-methylhepta-1,3,5-triene has a molecular weight of 187.08 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-bromo-3-methylhepta-1,3,5-triene is sourced from PubChem (CID 144800259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).