methyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate

C12H12O4 — CID 82550154

IUPACmethyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1cc(C)ccc1O
InChIInChI=1S/C12H12O4/c1-8-3-4-10(13)9(7-8)11(14)5-6-12(15)16-2/h3-7,13H,1-2H3/b6-5+
InChIKeyNTSREXNMPXSFIW-AATRIKPKSA-N
MW220.22 g/mol
LogP1.61
Rot. Bonds3

About methyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate

methyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate (PubChem CID 82550154) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is methyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate
PubChem CID82550154
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Namemethyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1cc(C)ccc1O
InChIInChI=1S/C12H12O4/c1-8-3-4-10(13)9(7-8)11(14)5-6-12(15)16-2/h3-7,13H,1-2H3/b6-5+
InChIKeyNTSREXNMPXSFIW-AATRIKPKSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate
CID 82550916
methyl (E)-4-(5-fluoro-2-hydroxyphenyl)-4-oxobut-2-enoate
CID 82551461
methyl (E)-4-(2-hydroxy-5-propan-2-yloxyphenyl)-4-oxobut-2-enoate
CID 82553044
(E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enenitrile
CID 155671839
(Z)-3-(dimethylamino)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 98338444
(E)-1-(2-hydroxy-5-methylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 13145088
(E)-3-(3-bromo-4-methoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 7223074
1-(2,5-dihydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 71334768
methyl (E)-4-(3-hydroxy-2-nitrophenyl)-4-oxobut-2-enoate
CID 10800718
4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid
CID 77055045
(E)-1-(2-hydroxy-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 10733419
4-(2-hydroxy-5-methoxyphenyl)-4-oxobut-2-enoic acid
CID 54521198

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate (CID 82550154) is methyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)c1cc(C)ccc1O.
What is the InChIKey of methyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate?
The InChIKey is NTSREXNMPXSFIW-AATRIKPKSA-N. The full InChI is InChI=1S/C12H12O4/c1-8-3-4-10(13)9(7-8)11(14)5-6-12(15)16-2/h3-7,13H,1-2H3/b6-5+.
What are the key properties of methyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate?
methyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate has a molecular weight of 220.22 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 82550154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).