methyl (Z)-3-acetyl-4-hydroxy-5-(3-methylphenoxy)pent-3-enoate

C15H18O5 — CID 71159005

IUPACmethyl (Z)-3-acetyl-4-hydroxy-5-(3-methylphenoxy)pent-3-enoate
SMILESCOC(=O)C/C(C(C)=O)=C(/O)COc1cccc(C)c1
InChIInChI=1S/C15H18O5/c1-10-5-4-6-12(7-10)20-9-14(17)13(11(2)16)8-15(18)19-3/h4-7,17H,8-9H2,1-3H3/b14-13-
InChIKeyZLGLFHFEVAXBFZ-YPKPFQOOSA-N
MW278.30 g/mol
LogP2.34
Rot. Bonds6

About methyl (Z)-3-acetyl-4-hydroxy-5-(3-methylphenoxy)pent-3-enoate

methyl (Z)-3-acetyl-4-hydroxy-5-(3-methylphenoxy)pent-3-enoate (PubChem CID 71159005) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is methyl (Z)-3-acetyl-4-hydroxy-5-(3-methylphenoxy)pent-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-acetyl-4-hydroxy-5-(3-methylphenoxy)pent-3-enoate
PubChem CID71159005
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namemethyl (Z)-3-acetyl-4-hydroxy-5-(3-methylphenoxy)pent-3-enoate
SMILESCOC(=O)C/C(C(C)=O)=C(/O)COc1cccc(C)c1
InChIInChI=1S/C15H18O5/c1-10-5-4-6-12(7-10)20-9-14(17)13(11(2)16)8-15(18)19-3/h4-7,17H,8-9H2,1-3H3/b14-13-
InChIKeyZLGLFHFEVAXBFZ-YPKPFQOOSA-N
XLogP2.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596
N-methyl-2-(3-methylphenoxy)acetamide
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1-methyl-3-[(E)-2-methylbut-2-enoxy]benzene
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1-(3-methylphenoxy)butan-2-one
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4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid
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propyl 2-(3-methylphenoxy)acetate
CID 78907736
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094
methyl 2-(3-acetyloxyphenoxy)acetate
CID 20717761
2-ethoxy-N'-[2-(3-methylphenoxy)acetyl]acetohydrazide
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2-[[2-(3-methylphenoxy)acetyl]amino]-2-phenylacetamide
CID 47017240

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-acetyl-4-hydroxy-5-(3-methylphenoxy)pent-3-enoate?
The IUPAC name of methyl (Z)-3-acetyl-4-hydroxy-5-(3-methylphenoxy)pent-3-enoate (CID 71159005) is methyl (Z)-3-acetyl-4-hydroxy-5-(3-methylphenoxy)pent-3-enoate.
What is the SMILES notation for methyl (Z)-3-acetyl-4-hydroxy-5-(3-methylphenoxy)pent-3-enoate?
The canonical SMILES for methyl (Z)-3-acetyl-4-hydroxy-5-(3-methylphenoxy)pent-3-enoate is COC(=O)C/C(C(C)=O)=C(/O)COc1cccc(C)c1.
What is the InChIKey of methyl (Z)-3-acetyl-4-hydroxy-5-(3-methylphenoxy)pent-3-enoate?
The InChIKey is ZLGLFHFEVAXBFZ-YPKPFQOOSA-N. The full InChI is InChI=1S/C15H18O5/c1-10-5-4-6-12(7-10)20-9-14(17)13(11(2)16)8-15(18)19-3/h4-7,17H,8-9H2,1-3H3/b14-13-.
What are the key properties of methyl (Z)-3-acetyl-4-hydroxy-5-(3-methylphenoxy)pent-3-enoate?
methyl (Z)-3-acetyl-4-hydroxy-5-(3-methylphenoxy)pent-3-enoate has a molecular weight of 278.30 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-acetyl-4-hydroxy-5-(3-methylphenoxy)pent-3-enoate is sourced from PubChem (CID 71159005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).