methyl (Z)-6-(2-chlorophenyl)-2-hydroxy-4-oxohex-2-enoate

C13H13ClO4 — CID 59054684

IUPACmethyl (Z)-6-(2-chlorophenyl)-2-hydroxy-4-oxohex-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)CCc1ccccc1Cl
InChIInChI=1S/C13H13ClO4/c1-18-13(17)12(16)8-10(15)7-6-9-4-2-3-5-11(9)14/h2-5,8,16H,6-7H2,1H3/b12-8-
InChIKeyIWCXUPCIRNPYPG-WQLSENKSSA-N
MW268.70 g/mol
LogP2.46
Rot. Bonds5

About methyl (Z)-6-(2-chlorophenyl)-2-hydroxy-4-oxohex-2-enoate

methyl (Z)-6-(2-chlorophenyl)-2-hydroxy-4-oxohex-2-enoate (PubChem CID 59054684) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is methyl (Z)-6-(2-chlorophenyl)-2-hydroxy-4-oxohex-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-(2-chlorophenyl)-2-hydroxy-4-oxohex-2-enoate
PubChem CID59054684
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Namemethyl (Z)-6-(2-chlorophenyl)-2-hydroxy-4-oxohex-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)CCc1ccccc1Cl
InChIInChI=1S/C13H13ClO4/c1-18-13(17)12(16)8-10(15)7-6-9-4-2-3-5-11(9)14/h2-5,8,16H,6-7H2,1H3/b12-8-
InChIKeyIWCXUPCIRNPYPG-WQLSENKSSA-N
XLogP2.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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1-(2-chlorophenyl)-4-methylpentan-3-one
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3-(2-chlorophenyl)-N-[(2-methylpropan-2-yl)oxy]propanamide
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3-(2-chlorophenyl)-N-(2-hydroxyphenyl)propanamide
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sodium 4-(2-chlorophenyl)-2-oxobutanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-(2-chlorophenyl)-2-hydroxy-4-oxohex-2-enoate?
The IUPAC name of methyl (Z)-6-(2-chlorophenyl)-2-hydroxy-4-oxohex-2-enoate (CID 59054684) is methyl (Z)-6-(2-chlorophenyl)-2-hydroxy-4-oxohex-2-enoate.
What is the SMILES notation for methyl (Z)-6-(2-chlorophenyl)-2-hydroxy-4-oxohex-2-enoate?
The canonical SMILES for methyl (Z)-6-(2-chlorophenyl)-2-hydroxy-4-oxohex-2-enoate is COC(=O)/C(O)=C/C(=O)CCc1ccccc1Cl.
What is the InChIKey of methyl (Z)-6-(2-chlorophenyl)-2-hydroxy-4-oxohex-2-enoate?
The InChIKey is IWCXUPCIRNPYPG-WQLSENKSSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-18-13(17)12(16)8-10(15)7-6-9-4-2-3-5-11(9)14/h2-5,8,16H,6-7H2,1H3/b12-8-.
What are the key properties of methyl (Z)-6-(2-chlorophenyl)-2-hydroxy-4-oxohex-2-enoate?
methyl (Z)-6-(2-chlorophenyl)-2-hydroxy-4-oxohex-2-enoate has a molecular weight of 268.70 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-(2-chlorophenyl)-2-hydroxy-4-oxohex-2-enoate is sourced from PubChem (CID 59054684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).