(E)-6-bromo-2-methylhex-4-en-3-one;ethane

C9H17BrO — CID 168909812

IUPAC(E)-6-bromo-2-methylhex-4-en-3-one;ethane
SMILESCC.CC(C)C(=O)/C=C/CBr
InChIInChI=1S/C7H11BrO.C2H6/c1-6(2)7(9)4-3-5-8;1-2/h3-4,6H,5H2,1-2H3;1-2H3/b4-3+;
InChIKeyBQRMIZQNWAZQIM-BJILWQEISA-N
MW221.14 g/mol
LogP3.19
Rot. Bonds3

About (E)-6-bromo-2-methylhex-4-en-3-one;ethane

(E)-6-bromo-2-methylhex-4-en-3-one;ethane (PubChem CID 168909812) has the molecular formula C9H17BrO and a molecular weight of 221.14 g/mol. Its IUPAC name is (E)-6-bromo-2-methylhex-4-en-3-one;ethane.

Molecular Properties

Compound Name(E)-6-bromo-2-methylhex-4-en-3-one;ethane
PubChem CID168909812
Molecular FormulaC9H17BrO
Molecular Weight221.14 g/mol
Exact Mass220.05
IUPAC Name(E)-6-bromo-2-methylhex-4-en-3-one;ethane
SMILESCC.CC(C)C(=O)/C=C/CBr
InChIInChI=1S/C7H11BrO.C2H6/c1-6(2)7(9)4-3-5-8;1-2/h3-4,6H,5H2,1-2H3;1-2H3/b4-3+;
InChIKeyBQRMIZQNWAZQIM-BJILWQEISA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 53.19
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'}

Analyze (E)-6-bromo-2-methylhex-4-en-3-one;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-methyl-6-oxooct-4-enal
CID 131863005
(E)-7-methyl-6-oxooct-4-enoic acid
CID 176584292
(E)-6-(3-fluoro-3-methylazetidin-1-yl)-2-methylhex-4-en-3-one
CID 126624316
(E)-4-bromobut-2-enamide;ethane
CID 145199796
(E)-6-(2-hydroxyethylamino)-2-methylhex-4-en-3-one
CID 135183413
(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one
CID 161106625
aluminum tris((E)-4-bromobut-2-enoate)
CID 162208468
(E)-4-bromo-N-methyl-N-(2-oxoethyl)but-2-enamide
CID 170592880
4-bromobut-2-enoic acid;piperidine
CID 67884820
N-ethyl-N-methyl-2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetamide
CID 135165456
N-hydroxy-2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetamide
CID 167020342
(E)-6-but-2-ynylsulfonyl-2-methylhex-4-en-3-one
CID 11356634

Frequently Asked Questions

What is the IUPAC name of (E)-6-bromo-2-methylhex-4-en-3-one;ethane?
The IUPAC name of (E)-6-bromo-2-methylhex-4-en-3-one;ethane (CID 168909812) is (E)-6-bromo-2-methylhex-4-en-3-one;ethane.
What is the SMILES notation for (E)-6-bromo-2-methylhex-4-en-3-one;ethane?
The canonical SMILES for (E)-6-bromo-2-methylhex-4-en-3-one;ethane is CC.CC(C)C(=O)/C=C/CBr.
What is the InChIKey of (E)-6-bromo-2-methylhex-4-en-3-one;ethane?
The InChIKey is BQRMIZQNWAZQIM-BJILWQEISA-N. The full InChI is InChI=1S/C7H11BrO.C2H6/c1-6(2)7(9)4-3-5-8;1-2/h3-4,6H,5H2,1-2H3;1-2H3/b4-3+;.
What are the key properties of (E)-6-bromo-2-methylhex-4-en-3-one;ethane?
(E)-6-bromo-2-methylhex-4-en-3-one;ethane has a molecular weight of 221.14 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-bromo-2-methylhex-4-en-3-one;ethane is sourced from PubChem (CID 168909812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).