1-bromo-3,6-dimethylocta-3,5-dien-2-one

C10H15BrO — CID 91077374

IUPAC1-bromo-3,6-dimethylocta-3,5-dien-2-one
SMILESCCC(C)=CC=C(C)C(=O)CBr
InChIInChI=1S/C10H15BrO/c1-4-8(2)5-6-9(3)10(12)7-11/h5-6H,4,7H2,1-3H3
InChIKeyQFTJIVUKLMKDBY-UHFFFAOYSA-N
MW231.13 g/mol
LogP3.25
Rot. Bonds4

About 1-bromo-3,6-dimethylocta-3,5-dien-2-one

1-bromo-3,6-dimethylocta-3,5-dien-2-one (PubChem CID 91077374) has the molecular formula C10H15BrO and a molecular weight of 231.13 g/mol. Its IUPAC name is 1-bromo-3,6-dimethylocta-3,5-dien-2-one.

Molecular Properties

Compound Name1-bromo-3,6-dimethylocta-3,5-dien-2-one
PubChem CID91077374
Molecular FormulaC10H15BrO
Molecular Weight231.13 g/mol
Exact Mass230.03
IUPAC Name1-bromo-3,6-dimethylocta-3,5-dien-2-one
SMILESCCC(C)=CC=C(C)C(=O)CBr
InChIInChI=1S/C10H15BrO/c1-4-8(2)5-6-9(3)10(12)7-11/h5-6H,4,7H2,1-3H3
InChIKeyQFTJIVUKLMKDBY-UHFFFAOYSA-N
XLogP3.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,6-dimethylocta-3,5-dien-2-one?
The IUPAC name of 1-bromo-3,6-dimethylocta-3,5-dien-2-one (CID 91077374) is 1-bromo-3,6-dimethylocta-3,5-dien-2-one.
What is the SMILES notation for 1-bromo-3,6-dimethylocta-3,5-dien-2-one?
The canonical SMILES for 1-bromo-3,6-dimethylocta-3,5-dien-2-one is CCC(C)=CC=C(C)C(=O)CBr.
What is the InChIKey of 1-bromo-3,6-dimethylocta-3,5-dien-2-one?
The InChIKey is QFTJIVUKLMKDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrO/c1-4-8(2)5-6-9(3)10(12)7-11/h5-6H,4,7H2,1-3H3.
What are the key properties of 1-bromo-3,6-dimethylocta-3,5-dien-2-one?
1-bromo-3,6-dimethylocta-3,5-dien-2-one has a molecular weight of 231.13 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,6-dimethylocta-3,5-dien-2-one is sourced from PubChem (CID 91077374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).