methyl (E)-2-(2,5-dimethylphenyl)-3-methoxyprop-2-enoate

C13H16O3 — CID 67563358

IUPACmethyl (E)-2-(2,5-dimethylphenyl)-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1cc(C)ccc1C
InChIInChI=1S/C13H16O3/c1-9-5-6-10(2)11(7-9)12(8-15-3)13(14)16-4/h5-8H,1-4H3/b12-8+
InChIKeySLHJBOWHACSXGZ-XYOKQWHBSA-N
MW220.27 g/mol
LogP2.46
Rot. Bonds3

About methyl (E)-2-(2,5-dimethylphenyl)-3-methoxyprop-2-enoate

methyl (E)-2-(2,5-dimethylphenyl)-3-methoxyprop-2-enoate (PubChem CID 67563358) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl (E)-2-(2,5-dimethylphenyl)-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(2,5-dimethylphenyl)-3-methoxyprop-2-enoate
PubChem CID67563358
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl (E)-2-(2,5-dimethylphenyl)-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1cc(C)ccc1C
InChIInChI=1S/C13H16O3/c1-9-5-6-10(2)11(7-9)12(8-15-3)13(14)16-4/h5-8H,1-4H3/b12-8+
InChIKeySLHJBOWHACSXGZ-XYOKQWHBSA-N
XLogP2.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl (E)-3-methoxy-2-(4-methylphenyl)prop-2-enoate
CID 11074540
2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 12680860
methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate
CID 82550916
methyl 3-methoxy-2-(7-methyl-1-benzothiophen-3-yl)prop-2-enoate
CID 54316426
methyl 3-methoxy-2-[2-(2-phenylethynyl)phenyl]prop-2-enoate
CID 73186808
dimethyl 2-[2-(2,4-dimethylphenyl)-2-oxoethylidene]propanedioate
CID 802091
(E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one
CID 51045980
methyl 2-(3-hydroxyphenyl)-3-methoxyprop-2-enoate
CID 54308032
methyl 2-chloro-3-(2,5-dimethylphenyl)-3-oxopropanoate
CID 82477379
methyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate
CID 11758709
aluminum tris(2,5-dimethylbenzoate)
CID 22604903
N',2,5-trimethylbenzohydrazide
CID 116846828

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(2,5-dimethylphenyl)-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-(2,5-dimethylphenyl)-3-methoxyprop-2-enoate (CID 67563358) is methyl (E)-2-(2,5-dimethylphenyl)-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-(2,5-dimethylphenyl)-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-(2,5-dimethylphenyl)-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1cc(C)ccc1C.
What is the InChIKey of methyl (E)-2-(2,5-dimethylphenyl)-3-methoxyprop-2-enoate?
The InChIKey is SLHJBOWHACSXGZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H16O3/c1-9-5-6-10(2)11(7-9)12(8-15-3)13(14)16-4/h5-8H,1-4H3/b12-8+.
What are the key properties of methyl (E)-2-(2,5-dimethylphenyl)-3-methoxyprop-2-enoate?
methyl (E)-2-(2,5-dimethylphenyl)-3-methoxyprop-2-enoate has a molecular weight of 220.27 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(2,5-dimethylphenyl)-3-methoxyprop-2-enoate is sourced from PubChem (CID 67563358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).