methyl 2,3-dihydroxy-3-[4-[(E)-3-oxobut-1-enyl]phenyl]propanoate

C14H16O5 — CID 132520989

IUPACmethyl 2,3-dihydroxy-3-[4-[(E)-3-oxobut-1-enyl]phenyl]propanoate
SMILESCOC(=O)C(O)C(O)c1ccc(/C=C/C(C)=O)cc1
InChIInChI=1S/C14H16O5/c1-9(15)3-4-10-5-7-11(8-6-10)12(16)13(17)14(18)19-2/h3-8,12-13,16-17H,1-2H3/b4-3+
InChIKeyUAGOMQOIFYAMDC-ONEGZZNKSA-N
MW264.28 g/mol
LogP0.86
Rot. Bonds5

About methyl 2,3-dihydroxy-3-[4-[(E)-3-oxobut-1-enyl]phenyl]propanoate

methyl 2,3-dihydroxy-3-[4-[(E)-3-oxobut-1-enyl]phenyl]propanoate (PubChem CID 132520989) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-3-[4-[(E)-3-oxobut-1-enyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-3-[4-[(E)-3-oxobut-1-enyl]phenyl]propanoate
PubChem CID132520989
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namemethyl 2,3-dihydroxy-3-[4-[(E)-3-oxobut-1-enyl]phenyl]propanoate
SMILESCOC(=O)C(O)C(O)c1ccc(/C=C/C(C)=O)cc1
InChIInChI=1S/C14H16O5/c1-9(15)3-4-10-5-7-11(8-6-10)12(16)13(17)14(18)19-2/h3-8,12-13,16-17H,1-2H3/b4-3+
InChIKeyUAGOMQOIFYAMDC-ONEGZZNKSA-N
XLogP0.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
methyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 171864586
methyl (E)-3-[4-(4-amino-1,2-dihydroxybutyl)phenyl]prop-2-enoate
CID 171882116
4-(4-hydroxyphenyl)but-3-en-2-one
CID 159706417
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 11107258
methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate
CID 171864392
methyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate
CID 171865006
methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171863832
methyl 2,3-dihydroxy-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]propanoate
CID 171865295
methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate
CID 171863615

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydroxy-3-[4-[(E)-3-oxobut-1-enyl]phenyl]propanoate?
The IUPAC name of methyl 2,3-dihydroxy-3-[4-[(E)-3-oxobut-1-enyl]phenyl]propanoate (CID 132520989) is methyl 2,3-dihydroxy-3-[4-[(E)-3-oxobut-1-enyl]phenyl]propanoate.
What is the SMILES notation for methyl 2,3-dihydroxy-3-[4-[(E)-3-oxobut-1-enyl]phenyl]propanoate?
The canonical SMILES for methyl 2,3-dihydroxy-3-[4-[(E)-3-oxobut-1-enyl]phenyl]propanoate is COC(=O)C(O)C(O)c1ccc(/C=C/C(C)=O)cc1.
What is the InChIKey of methyl 2,3-dihydroxy-3-[4-[(E)-3-oxobut-1-enyl]phenyl]propanoate?
The InChIKey is UAGOMQOIFYAMDC-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H16O5/c1-9(15)3-4-10-5-7-11(8-6-10)12(16)13(17)14(18)19-2/h3-8,12-13,16-17H,1-2H3/b4-3+.
What are the key properties of methyl 2,3-dihydroxy-3-[4-[(E)-3-oxobut-1-enyl]phenyl]propanoate?
methyl 2,3-dihydroxy-3-[4-[(E)-3-oxobut-1-enyl]phenyl]propanoate has a molecular weight of 264.28 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydroxy-3-[4-[(E)-3-oxobut-1-enyl]phenyl]propanoate is sourced from PubChem (CID 132520989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).