2-bromo-4-methylhexa-2,4-diene

C7H11Br — CID 76702782

IUPAC2-bromo-4-methylhexa-2,4-diene
SMILESCC=C(C)C=C(C)Br
InChIInChI=1S/C7H11Br/c1-4-6(2)5-7(3)8/h4-5H,1-3H3
InChIKeyHZYJTTIJKAEDEW-UHFFFAOYSA-N
MW175.07 g/mol
LogP3.25
Rot. Bonds1

About 2-bromo-4-methylhexa-2,4-diene

2-bromo-4-methylhexa-2,4-diene (PubChem CID 76702782) has the molecular formula C7H11Br and a molecular weight of 175.07 g/mol. Its IUPAC name is 2-bromo-4-methylhexa-2,4-diene.

Molecular Properties

Compound Name2-bromo-4-methylhexa-2,4-diene
PubChem CID76702782
Molecular FormulaC7H11Br
Molecular Weight175.07 g/mol
Exact Mass174.00
IUPAC Name2-bromo-4-methylhexa-2,4-diene
SMILESCC=C(C)C=C(C)Br
InChIInChI=1S/C7H11Br/c1-4-6(2)5-7(3)8/h4-5H,1-3H3
InChIKeyHZYJTTIJKAEDEW-UHFFFAOYSA-N
XLogP3.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.07
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-bromo-4-methylhexa-2,4-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

(2Z,4Z,6Z)-3,4,6-trimethylocta-2,4,6-triene
CID 142039521
[(2E)-2-bromo-4-methylhexa-2,4-dienylidene]tungsten
CID 58066334
(2Z,4Z)-4-methylhexa-2,4-dien-2-amine
CID 126728104
(2E,4E)-2-fluoro-4-methylhexa-2,4-diene
CID 143698072
(2E,4Z)-2,4-dimethylhexa-2,4-dienamide
CID 143679852
(3Z,5E)-5-bromo-3-methylhepta-1,3,5-triene
CID 143591783
(4Z,6E)-3,5-dimethylocta-2,4,6-triene
CID 144536479
(2Z,4Z,6Z)-3,6-dimethyl-4-prop-1-en-2-ylocta-2,4,6-triene
CID 144541052
2,5-dimethyl-3-prop-1-en-2-ylhepta-1,3,5-triene
CID 91175342
(2E,4Z)-2-[(E)-but-2-en-2-yl]-4-methylhexa-2,4-dienoic acid
CID 142310927
2-bromoprop-1-en-1-ol
CID 71347780
(E)-3-bromo-N'-methylbut-2-enimidamide
CID 123167599

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methylhexa-2,4-diene?
The IUPAC name of 2-bromo-4-methylhexa-2,4-diene (CID 76702782) is 2-bromo-4-methylhexa-2,4-diene.
What is the SMILES notation for 2-bromo-4-methylhexa-2,4-diene?
The canonical SMILES for 2-bromo-4-methylhexa-2,4-diene is CC=C(C)C=C(C)Br.
What is the InChIKey of 2-bromo-4-methylhexa-2,4-diene?
The InChIKey is HZYJTTIJKAEDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Br/c1-4-6(2)5-7(3)8/h4-5H,1-3H3.
What are the key properties of 2-bromo-4-methylhexa-2,4-diene?
2-bromo-4-methylhexa-2,4-diene has a molecular weight of 175.07 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methylhexa-2,4-diene is sourced from PubChem (CID 76702782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).