1-bromo-3,7,7-trimethylocta-2,4-diene

C11H19Br — CID 54482468

IUPAC1-bromo-3,7,7-trimethylocta-2,4-diene
SMILESCC(C=CCC(C)(C)C)=CCBr
InChIInChI=1S/C11H19Br/c1-10(7-9-12)6-5-8-11(2,3)4/h5-7H,8-9H2,1-4H3
InChIKeyXPZLMDXCMBYFJJ-UHFFFAOYSA-N
MW231.18 g/mol
LogP4.32
Rot. Bonds3

About 1-bromo-3,7,7-trimethylocta-2,4-diene

1-bromo-3,7,7-trimethylocta-2,4-diene (PubChem CID 54482468) has the molecular formula C11H19Br and a molecular weight of 231.18 g/mol. Its IUPAC name is 1-bromo-3,7,7-trimethylocta-2,4-diene.

Molecular Properties

Compound Name1-bromo-3,7,7-trimethylocta-2,4-diene
PubChem CID54482468
Molecular FormulaC11H19Br
Molecular Weight231.18 g/mol
Exact Mass230.07
IUPAC Name1-bromo-3,7,7-trimethylocta-2,4-diene
SMILESCC(C=CCC(C)(C)C)=CCBr
InChIInChI=1S/C11H19Br/c1-10(7-9-12)6-5-8-11(2,3)4/h5-7H,8-9H2,1-4H3
InChIKeyXPZLMDXCMBYFJJ-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 54.32
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,7,7-trimethylocta-2,4-diene?
The IUPAC name of 1-bromo-3,7,7-trimethylocta-2,4-diene (CID 54482468) is 1-bromo-3,7,7-trimethylocta-2,4-diene.
What is the SMILES notation for 1-bromo-3,7,7-trimethylocta-2,4-diene?
The canonical SMILES for 1-bromo-3,7,7-trimethylocta-2,4-diene is CC(C=CCC(C)(C)C)=CCBr.
What is the InChIKey of 1-bromo-3,7,7-trimethylocta-2,4-diene?
The InChIKey is XPZLMDXCMBYFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19Br/c1-10(7-9-12)6-5-8-11(2,3)4/h5-7H,8-9H2,1-4H3.
What are the key properties of 1-bromo-3,7,7-trimethylocta-2,4-diene?
1-bromo-3,7,7-trimethylocta-2,4-diene has a molecular weight of 231.18 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,7,7-trimethylocta-2,4-diene is sourced from PubChem (CID 54482468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).