3-bromo-4-methylpenta-1,3-diene

C6H9Br — CID 13300176

IUPAC3-bromo-4-methylpenta-1,3-diene
SMILESC=CC(Br)=C(C)C
InChIInChI=1S/C6H9Br/c1-4-6(7)5(2)3/h4H,1H2,2-3H3
InChIKeyBHUKHYHKSBBODU-UHFFFAOYSA-N
MW161.04 g/mol
LogP2.86
Rot. Bonds1

About 3-bromo-4-methylpenta-1,3-diene

3-bromo-4-methylpenta-1,3-diene (PubChem CID 13300176) has the molecular formula C6H9Br and a molecular weight of 161.04 g/mol. Its IUPAC name is 3-bromo-4-methylpenta-1,3-diene.

Molecular Properties

Compound Name3-bromo-4-methylpenta-1,3-diene
PubChem CID13300176
Molecular FormulaC6H9Br
Molecular Weight161.04 g/mol
Exact Mass159.99
IUPAC Name3-bromo-4-methylpenta-1,3-diene
SMILESC=CC(Br)=C(C)C
InChIInChI=1S/C6H9Br/c1-4-6(7)5(2)3/h4H,1H2,2-3H3
InChIKeyBHUKHYHKSBBODU-UHFFFAOYSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.04
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methylpenta-1,3-diene?
The IUPAC name of 3-bromo-4-methylpenta-1,3-diene (CID 13300176) is 3-bromo-4-methylpenta-1,3-diene.
What is the SMILES notation for 3-bromo-4-methylpenta-1,3-diene?
The canonical SMILES for 3-bromo-4-methylpenta-1,3-diene is C=CC(Br)=C(C)C.
What is the InChIKey of 3-bromo-4-methylpenta-1,3-diene?
The InChIKey is BHUKHYHKSBBODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Br/c1-4-6(7)5(2)3/h4H,1H2,2-3H3.
What are the key properties of 3-bromo-4-methylpenta-1,3-diene?
3-bromo-4-methylpenta-1,3-diene has a molecular weight of 161.04 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methylpenta-1,3-diene is sourced from PubChem (CID 13300176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).