3-bromo-2-methyloct-2-en-4-one

C9H15BrO — CID 59864982

IUPAC3-bromo-2-methyloct-2-en-4-one
SMILESCCCCC(=O)C(Br)=C(C)C
InChIInChI=1S/C9H15BrO/c1-4-5-6-8(11)9(10)7(2)3/h4-6H2,1-3H3
InChIKeyBGCVSNJVDZDACO-UHFFFAOYSA-N
MW219.12 g/mol
LogP3.43
Rot. Bonds4

About 3-bromo-2-methyloct-2-en-4-one

3-bromo-2-methyloct-2-en-4-one (PubChem CID 59864982) has the molecular formula C9H15BrO and a molecular weight of 219.12 g/mol. Its IUPAC name is 3-bromo-2-methyloct-2-en-4-one.

Molecular Properties

Compound Name3-bromo-2-methyloct-2-en-4-one
PubChem CID59864982
Molecular FormulaC9H15BrO
Molecular Weight219.12 g/mol
Exact Mass218.03
IUPAC Name3-bromo-2-methyloct-2-en-4-one
SMILESCCCCC(=O)C(Br)=C(C)C
InChIInChI=1S/C9H15BrO/c1-4-5-6-8(11)9(10)7(2)3/h4-6H2,1-3H3
InChIKeyBGCVSNJVDZDACO-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.12
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyloct-2-en-4-one?
The IUPAC name of 3-bromo-2-methyloct-2-en-4-one (CID 59864982) is 3-bromo-2-methyloct-2-en-4-one.
What is the SMILES notation for 3-bromo-2-methyloct-2-en-4-one?
The canonical SMILES for 3-bromo-2-methyloct-2-en-4-one is CCCCC(=O)C(Br)=C(C)C.
What is the InChIKey of 3-bromo-2-methyloct-2-en-4-one?
The InChIKey is BGCVSNJVDZDACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO/c1-4-5-6-8(11)9(10)7(2)3/h4-6H2,1-3H3.
What are the key properties of 3-bromo-2-methyloct-2-en-4-one?
3-bromo-2-methyloct-2-en-4-one has a molecular weight of 219.12 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyloct-2-en-4-one is sourced from PubChem (CID 59864982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).