(Z)-4-bromo-3-methylpent-3-en-2-one

C6H9BrO — CID 143763189

IUPAC(Z)-4-bromo-3-methylpent-3-en-2-one
SMILESCC(=O)/C(C)=C(/C)Br
InChIInChI=1S/C6H9BrO/c1-4(5(2)7)6(3)8/h1-3H3/b5-4-
InChIKeyKHNAQQXDOFHTSQ-PLNGDYQASA-N
MW177.04 g/mol
LogP2.26
Rot. Bonds1

About (Z)-4-bromo-3-methylpent-3-en-2-one

(Z)-4-bromo-3-methylpent-3-en-2-one (PubChem CID 143763189) has the molecular formula C6H9BrO and a molecular weight of 177.04 g/mol. Its IUPAC name is (Z)-4-bromo-3-methylpent-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-bromo-3-methylpent-3-en-2-one
PubChem CID143763189
Molecular FormulaC6H9BrO
Molecular Weight177.04 g/mol
Exact Mass175.98
IUPAC Name(Z)-4-bromo-3-methylpent-3-en-2-one
SMILESCC(=O)/C(C)=C(/C)Br
InChIInChI=1S/C6H9BrO/c1-4(5(2)7)6(3)8/h1-3H3/b5-4-
InChIKeyKHNAQQXDOFHTSQ-PLNGDYQASA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-bromo-3-methylpent-3-en-2-one?
The IUPAC name of (Z)-4-bromo-3-methylpent-3-en-2-one (CID 143763189) is (Z)-4-bromo-3-methylpent-3-en-2-one.
What is the SMILES notation for (Z)-4-bromo-3-methylpent-3-en-2-one?
The canonical SMILES for (Z)-4-bromo-3-methylpent-3-en-2-one is CC(=O)/C(C)=C(/C)Br.
What is the InChIKey of (Z)-4-bromo-3-methylpent-3-en-2-one?
The InChIKey is KHNAQQXDOFHTSQ-PLNGDYQASA-N. The full InChI is InChI=1S/C6H9BrO/c1-4(5(2)7)6(3)8/h1-3H3/b5-4-.
What are the key properties of (Z)-4-bromo-3-methylpent-3-en-2-one?
(Z)-4-bromo-3-methylpent-3-en-2-one has a molecular weight of 177.04 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-bromo-3-methylpent-3-en-2-one is sourced from PubChem (CID 143763189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).