4-(4-chlorophenoxy)-4-methylpent-1-en-3-one

C12H13ClO2 — CID 54141191

IUPAC4-(4-chlorophenoxy)-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO2/c1-4-11(14)12(2,3)15-10-7-5-9(13)6-8-10/h4-8H,1H2,2-3H3
InChIKeyOBFKTORMHIZCFH-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.25
Rot. Bonds4

About 4-(4-chlorophenoxy)-4-methylpent-1-en-3-one

4-(4-chlorophenoxy)-4-methylpent-1-en-3-one (PubChem CID 54141191) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-4-methylpent-1-en-3-one
PubChem CID54141191
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name4-(4-chlorophenoxy)-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO2/c1-4-11(14)12(2,3)15-10-7-5-9(13)6-8-10/h4-8H,1H2,2-3H3
InChIKeyOBFKTORMHIZCFH-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-4-[4-[2-[4-(2-methyl-3-oxopent-4-en-2-yl)oxyphenyl]propan-2-yl]phenoxy]pent-1-en-3-one
CID 141088835
4-(4-benzoylphenoxy)-4-methylpent-1-en-3-one
CID 141463352
CID 131878857
CID 131878857
2-(4-chlorophenoxy)-2-methylpropanoate
CID 6918953
S-sulfanyl 2-(4-chlorophenoxy)-2-methylpropanethioate
CID 123279621
2-(4-chlorophenoxy)-N-methoxy-2-methylpropanamide
CID 51279285
4-methyl-4-[2-methyl-2-[4-[4-[2-methyl-1-(2-methyl-3-oxopent-4-en-2-yl)oxypropan-2-yl]oxyphenyl]phenoxy]propoxy]pent-1-en-3-one
CID 144522134
2-bromo-2-(4-chlorophenoxy)-4-methylhex-5-en-3-one
CID 70467880
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 163297688
[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid
CID 67557026

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-4-methylpent-1-en-3-one?
The IUPAC name of 4-(4-chlorophenoxy)-4-methylpent-1-en-3-one (CID 54141191) is 4-(4-chlorophenoxy)-4-methylpent-1-en-3-one.
What is the SMILES notation for 4-(4-chlorophenoxy)-4-methylpent-1-en-3-one?
The canonical SMILES for 4-(4-chlorophenoxy)-4-methylpent-1-en-3-one is C=CC(=O)C(C)(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenoxy)-4-methylpent-1-en-3-one?
The InChIKey is OBFKTORMHIZCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-4-11(14)12(2,3)15-10-7-5-9(13)6-8-10/h4-8H,1H2,2-3H3.
What are the key properties of 4-(4-chlorophenoxy)-4-methylpent-1-en-3-one?
4-(4-chlorophenoxy)-4-methylpent-1-en-3-one has a molecular weight of 224.69 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-4-methylpent-1-en-3-one is sourced from PubChem (CID 54141191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).