4-bromohex-4-en-3-one

C6H9BrO — CID 57358764

IUPAC4-bromohex-4-en-3-one
SMILESCC=C(Br)C(=O)CC
InChIInChI=1S/C6H9BrO/c1-3-5(7)6(8)4-2/h3H,4H2,1-2H3
InChIKeyCLMCVDJPNABWMJ-UHFFFAOYSA-N
MW177.04 g/mol
LogP2.26
Rot. Bonds2

About 4-bromohex-4-en-3-one

4-bromohex-4-en-3-one (PubChem CID 57358764) has the molecular formula C6H9BrO and a molecular weight of 177.04 g/mol. Its IUPAC name is 4-bromohex-4-en-3-one.

Molecular Properties

Compound Name4-bromohex-4-en-3-one
PubChem CID57358764
Molecular FormulaC6H9BrO
Molecular Weight177.04 g/mol
Exact Mass175.98
IUPAC Name4-bromohex-4-en-3-one
SMILESCC=C(Br)C(=O)CC
InChIInChI=1S/C6H9BrO/c1-3-5(7)6(8)4-2/h3H,4H2,1-2H3
InChIKeyCLMCVDJPNABWMJ-UHFFFAOYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.04
LogP ≤ 52.26
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 4-bromohex-4-en-3-one?
The IUPAC name of 4-bromohex-4-en-3-one (CID 57358764) is 4-bromohex-4-en-3-one.
What is the SMILES notation for 4-bromohex-4-en-3-one?
The canonical SMILES for 4-bromohex-4-en-3-one is CC=C(Br)C(=O)CC.
What is the InChIKey of 4-bromohex-4-en-3-one?
The InChIKey is CLMCVDJPNABWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO/c1-3-5(7)6(8)4-2/h3H,4H2,1-2H3.
What are the key properties of 4-bromohex-4-en-3-one?
4-bromohex-4-en-3-one has a molecular weight of 177.04 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromohex-4-en-3-one is sourced from PubChem (CID 57358764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).