5-bromo-2-methylocta-2,4,6-triene

C9H13Br — CID 90964929

IUPAC5-bromo-2-methylocta-2,4,6-triene
SMILESCC=CC(Br)=CC=C(C)C
InChIInChI=1S/C9H13Br/c1-4-5-9(10)7-6-8(2)3/h4-7H,1-3H3
InChIKeyBLKSXFGOBJGPTE-UHFFFAOYSA-N
MW201.11 g/mol
LogP3.81
Rot. Bonds2

About 5-bromo-2-methylocta-2,4,6-triene

5-bromo-2-methylocta-2,4,6-triene (PubChem CID 90964929) has the molecular formula C9H13Br and a molecular weight of 201.11 g/mol. Its IUPAC name is 5-bromo-2-methylocta-2,4,6-triene.

Molecular Properties

Compound Name5-bromo-2-methylocta-2,4,6-triene
PubChem CID90964929
Molecular FormulaC9H13Br
Molecular Weight201.11 g/mol
Exact Mass200.02
IUPAC Name5-bromo-2-methylocta-2,4,6-triene
SMILESCC=CC(Br)=CC=C(C)C
InChIInChI=1S/C9H13Br/c1-4-5-9(10)7-6-8(2)3/h4-7H,1-3H3
InChIKeyBLKSXFGOBJGPTE-UHFFFAOYSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.11
LogP ≤ 53.81
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 5-bromo-2-methylocta-2,4,6-triene?
The IUPAC name of 5-bromo-2-methylocta-2,4,6-triene (CID 90964929) is 5-bromo-2-methylocta-2,4,6-triene.
What is the SMILES notation for 5-bromo-2-methylocta-2,4,6-triene?
The canonical SMILES for 5-bromo-2-methylocta-2,4,6-triene is CC=CC(Br)=CC=C(C)C.
What is the InChIKey of 5-bromo-2-methylocta-2,4,6-triene?
The InChIKey is BLKSXFGOBJGPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Br/c1-4-5-9(10)7-6-8(2)3/h4-7H,1-3H3.
What are the key properties of 5-bromo-2-methylocta-2,4,6-triene?
5-bromo-2-methylocta-2,4,6-triene has a molecular weight of 201.11 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylocta-2,4,6-triene is sourced from PubChem (CID 90964929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).