(Z)-5-bromo-3-methylhex-3-en-2-one

C7H11BrO — CID 163966272

IUPAC(Z)-5-bromo-3-methylhex-3-en-2-one
SMILESCC(=O)/C(C)=C\C(C)Br
InChIInChI=1S/C7H11BrO/c1-5(7(3)9)4-6(2)8/h4,6H,1-3H3/b5-4-
InChIKeySMBGFZDEFXGHOC-PLNGDYQASA-N
MW191.07 g/mol
LogP2.31
Rot. Bonds2

About (Z)-5-bromo-3-methylhex-3-en-2-one

(Z)-5-bromo-3-methylhex-3-en-2-one (PubChem CID 163966272) has the molecular formula C7H11BrO and a molecular weight of 191.07 g/mol. Its IUPAC name is (Z)-5-bromo-3-methylhex-3-en-2-one.

Molecular Properties

Compound Name(Z)-5-bromo-3-methylhex-3-en-2-one
PubChem CID163966272
Molecular FormulaC7H11BrO
Molecular Weight191.07 g/mol
Exact Mass190.00
IUPAC Name(Z)-5-bromo-3-methylhex-3-en-2-one
SMILESCC(=O)/C(C)=C\C(C)Br
InChIInChI=1S/C7H11BrO/c1-5(7(3)9)4-6(2)8/h4,6H,1-3H3/b5-4-
InChIKeySMBGFZDEFXGHOC-PLNGDYQASA-N
XLogP2.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.07
LogP ≤ 52.31
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'}

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Related Compounds

(E)-5-chloro-3-methylhex-3-en-2-one
CID 13403112
(E)-5-methoxy-3-methylhex-3-en-2-one
CID 87291247
5,5-dimethoxy-3-methylpent-3-en-2-one
CID 154128160
5-hydroxy-3,8-dimethylnon-3-en-2-one
CID 91315796
(E)-3,5-dimethylhex-3-en-2-one;methane;3-methylbutanoic acid
CID 161004203
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one
CID 101043004
bromoform;propan-2-one
CID 174299446
(3Z)-5-bromo-3-methylhexa-1,3-diene;ethene
CID 143243230
(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-en-2-one
CID 42643391
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one;propan-2-one
CID 158336786
(E)-5-hydroxy-3-methylnon-3-en-2-one
CID 87291141
sodium (Z)-4-hydroxy-3-methylbut-3-en-2-one
CID 167577221

Frequently Asked Questions

What is the IUPAC name of (Z)-5-bromo-3-methylhex-3-en-2-one?
The IUPAC name of (Z)-5-bromo-3-methylhex-3-en-2-one (CID 163966272) is (Z)-5-bromo-3-methylhex-3-en-2-one.
What is the SMILES notation for (Z)-5-bromo-3-methylhex-3-en-2-one?
The canonical SMILES for (Z)-5-bromo-3-methylhex-3-en-2-one is CC(=O)/C(C)=C\C(C)Br.
What is the InChIKey of (Z)-5-bromo-3-methylhex-3-en-2-one?
The InChIKey is SMBGFZDEFXGHOC-PLNGDYQASA-N. The full InChI is InChI=1S/C7H11BrO/c1-5(7(3)9)4-6(2)8/h4,6H,1-3H3/b5-4-.
What are the key properties of (Z)-5-bromo-3-methylhex-3-en-2-one?
(Z)-5-bromo-3-methylhex-3-en-2-one has a molecular weight of 191.07 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-bromo-3-methylhex-3-en-2-one is sourced from PubChem (CID 163966272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).