methyl (Z)-2-formyl-3-(4-methylphenyl)prop-2-enoate

C12H12O3 — CID 177399962

IUPACmethyl (Z)-2-formyl-3-(4-methylphenyl)prop-2-enoate
SMILESCOC(=O)/C(C=O)=C\c1ccc(C)cc1
InChIInChI=1S/C12H12O3/c1-9-3-5-10(6-4-9)7-11(8-13)12(14)15-2/h3-8H,1-2H3/b11-7-
InChIKeyXODGVDMLUWSPEU-XFFZJAGNSA-N
MW204.22 g/mol
LogP1.75
Rot. Bonds3

About methyl (Z)-2-formyl-3-(4-methylphenyl)prop-2-enoate

methyl (Z)-2-formyl-3-(4-methylphenyl)prop-2-enoate (PubChem CID 177399962) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl (Z)-2-formyl-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-formyl-3-(4-methylphenyl)prop-2-enoate
PubChem CID177399962
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl (Z)-2-formyl-3-(4-methylphenyl)prop-2-enoate
SMILESCOC(=O)/C(C=O)=C\c1ccc(C)cc1
InChIInChI=1S/C12H12O3/c1-9-3-5-10(6-4-9)7-11(8-13)12(14)15-2/h3-8H,1-2H3/b11-7-
InChIKeyXODGVDMLUWSPEU-XFFZJAGNSA-N
XLogP1.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (Z)-2-formyl-3-(4-methylphenyl)prop-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

dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
methyl 2-methyl-3-(4-methylphenyl)prop-2-enoate
CID 71350081
methyl (Z)-3-(4-methylphenyl)-2-(sulfanylmethyl)prop-2-enoate
CID 42598287
(2E,3E)-2,3-bis[(4-methoxyphenyl)methylidene]butanedial
CID 12694230
methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate
CID 15526246
methyl (Z)-3-(4-methylphenyl)-2-(thiophene-3-carbonyl)prop-2-enoate
CID 135038410
methyl (E)-2-formyl-3-pyridin-2-ylprop-2-enoate
CID 173269721
methyl (E)-2-formylbut-2-enoate
CID 13359377
methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate
CID 23634618
(2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid
CID 12735065
(E)-2-(4-methoxyphenyl)-3-(4-methylphenyl)prop-2-enal
CID 102460095
methyl 3-(4-methylphenyl)-2-naphthalen-2-ylprop-2-enoate
CID 53449415

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-formyl-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-formyl-3-(4-methylphenyl)prop-2-enoate (CID 177399962) is methyl (Z)-2-formyl-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-formyl-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-formyl-3-(4-methylphenyl)prop-2-enoate is COC(=O)/C(C=O)=C\c1ccc(C)cc1.
What is the InChIKey of methyl (Z)-2-formyl-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is XODGVDMLUWSPEU-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H12O3/c1-9-3-5-10(6-4-9)7-11(8-13)12(14)15-2/h3-8H,1-2H3/b11-7-.
What are the key properties of methyl (Z)-2-formyl-3-(4-methylphenyl)prop-2-enoate?
methyl (Z)-2-formyl-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 204.22 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-formyl-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 177399962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).