2-bromo-2-(4-chlorophenoxy)-4-methylhex-5-en-3-one

C13H14BrClO2 — CID 70467880

IUPAC2-bromo-2-(4-chlorophenoxy)-4-methylhex-5-en-3-one
SMILESC=CC(C)C(=O)C(C)(Br)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H14BrClO2/c1-4-9(2)12(16)13(3,14)17-11-7-5-10(15)6-8-11/h4-9H,1H2,2-3H3
InChIKeyRHJHWNOSFJCJAV-UHFFFAOYSA-N
MW317.61 g/mol
LogP4.22
Rot. Bonds5

About 2-bromo-2-(4-chlorophenoxy)-4-methylhex-5-en-3-one

2-bromo-2-(4-chlorophenoxy)-4-methylhex-5-en-3-one (PubChem CID 70467880) has the molecular formula C13H14BrClO2 and a molecular weight of 317.61 g/mol. Its IUPAC name is 2-bromo-2-(4-chlorophenoxy)-4-methylhex-5-en-3-one.

Molecular Properties

Compound Name2-bromo-2-(4-chlorophenoxy)-4-methylhex-5-en-3-one
PubChem CID70467880
Molecular FormulaC13H14BrClO2
Molecular Weight317.61 g/mol
Exact Mass315.99
IUPAC Name2-bromo-2-(4-chlorophenoxy)-4-methylhex-5-en-3-one
SMILESC=CC(C)C(=O)C(C)(Br)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H14BrClO2/c1-4-9(2)12(16)13(3,14)17-11-7-5-10(15)6-8-11/h4-9H,1H2,2-3H3
InChIKeyRHJHWNOSFJCJAV-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.61
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenoxy)-4-methylpent-1-en-3-one
CID 54141191
(2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one
CID 145155044
(2S,3R)-3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)butanoic acid
CID 10641354
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7951044
CID 131878857
CID 131878857
2-(4-chlorophenoxy)-2-methylpropanoate
CID 6918953
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal
CID 87686722
S-sulfanyl 2-(4-chlorophenoxy)-2-methylpropanethioate
CID 123279621
1-bromopropyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 174991431
propan-2-yl 4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutanoate
CID 54108532
[3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2-hydroxypropyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 22768000
2-(4-chlorophenoxy)-N-methoxy-2-methylpropanamide
CID 51279285

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(4-chlorophenoxy)-4-methylhex-5-en-3-one?
The IUPAC name of 2-bromo-2-(4-chlorophenoxy)-4-methylhex-5-en-3-one (CID 70467880) is 2-bromo-2-(4-chlorophenoxy)-4-methylhex-5-en-3-one.
What is the SMILES notation for 2-bromo-2-(4-chlorophenoxy)-4-methylhex-5-en-3-one?
The canonical SMILES for 2-bromo-2-(4-chlorophenoxy)-4-methylhex-5-en-3-one is C=CC(C)C(=O)C(C)(Br)Oc1ccc(Cl)cc1.
What is the InChIKey of 2-bromo-2-(4-chlorophenoxy)-4-methylhex-5-en-3-one?
The InChIKey is RHJHWNOSFJCJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClO2/c1-4-9(2)12(16)13(3,14)17-11-7-5-10(15)6-8-11/h4-9H,1H2,2-3H3.
What are the key properties of 2-bromo-2-(4-chlorophenoxy)-4-methylhex-5-en-3-one?
2-bromo-2-(4-chlorophenoxy)-4-methylhex-5-en-3-one has a molecular weight of 317.61 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(4-chlorophenoxy)-4-methylhex-5-en-3-one is sourced from PubChem (CID 70467880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).