(E)-1-(4-chlorophenyl)-4-hydroxy-4-methylpent-1-en-3-one

C12H13ClO2 — CID 794751

IUPAC(E)-1-(4-chlorophenyl)-4-hydroxy-4-methylpent-1-en-3-one
SMILESCC(C)(O)C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO2/c1-12(2,15)11(14)8-5-9-3-6-10(13)7-4-9/h3-8,15H,1-2H3/b8-5+
InChIKeyYLFOBBZLMNRQNL-VMPITWQZSA-N
MW224.69 g/mol
LogP2.69
Rot. Bonds3

About (E)-1-(4-chlorophenyl)-4-hydroxy-4-methylpent-1-en-3-one

(E)-1-(4-chlorophenyl)-4-hydroxy-4-methylpent-1-en-3-one (PubChem CID 794751) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-4-hydroxy-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-4-hydroxy-4-methylpent-1-en-3-one
PubChem CID794751
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name(E)-1-(4-chlorophenyl)-4-hydroxy-4-methylpent-1-en-3-one
SMILESCC(C)(O)C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO2/c1-12(2,15)11(14)8-5-9-3-6-10(13)7-4-9/h3-8,15H,1-2H3/b8-5+
InChIKeyYLFOBBZLMNRQNL-VMPITWQZSA-N
XLogP2.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)prop-2-enoyl chloride
CID 11252649
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
CID 59090945
CID 59090945
(E)-3-(4-chlorophenyl)prop-2-enoyl bromide
CID 19079844
(Z)-3-(4-chlorophenyl)prop-2-enamide
CID 25021411
3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 4142427
zinc bis(3-(4-chlorophenyl)prop-2-enoate)
CID 158446938
(E)-3-(4-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide
CID 95753582
(E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-one
CID 176797692
methyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 11736256
3-(4-chlorophenyl)-N-(2-hydroxy-2,4-dimethylpentyl)prop-2-enamide
CID 77114275
sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 130429832

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-4-hydroxy-4-methylpent-1-en-3-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-4-hydroxy-4-methylpent-1-en-3-one (CID 794751) is (E)-1-(4-chlorophenyl)-4-hydroxy-4-methylpent-1-en-3-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-4-hydroxy-4-methylpent-1-en-3-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-4-hydroxy-4-methylpent-1-en-3-one is CC(C)(O)C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-4-hydroxy-4-methylpent-1-en-3-one?
The InChIKey is YLFOBBZLMNRQNL-VMPITWQZSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-12(2,15)11(14)8-5-9-3-6-10(13)7-4-9/h3-8,15H,1-2H3/b8-5+.
What are the key properties of (E)-1-(4-chlorophenyl)-4-hydroxy-4-methylpent-1-en-3-one?
(E)-1-(4-chlorophenyl)-4-hydroxy-4-methylpent-1-en-3-one has a molecular weight of 224.69 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-4-hydroxy-4-methylpent-1-en-3-one is sourced from PubChem (CID 794751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).