methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C12H14O4 — CID 766745

IUPACmethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H14O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4-8H,1-3H3/b7-5+
InChIKeyJXRYDOZRPYFBKO-FNORWQNLSA-N
MW222.24 g/mol
LogP1.89
Rot. Bonds4

About methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 766745) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID766745
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H14O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4-8H,1-3H3/b7-5+
InChIKeyJXRYDOZRPYFBKO-FNORWQNLSA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ferulic Acid
CID 445858
Methyleugenol
CID 7127
Isoeugenol
CID 853433
Octinoxate
CID 5355130
Isosafrole
CID 637796
Yangonin
CID 5281575
4-Vinylguaiacol
CID 332
2-Methoxy-4-Methylphenol
CID 7144
Isoferulic Acid
CID 736186
Coniferaldehyde
CID 5280536
4-Methoxycinnamic Acid
CID 699414
4-Hydroxy-3,5-dimethoxycinnamic acid
CID 637775

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 766745) is methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COC(=O)/C=C/c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is JXRYDOZRPYFBKO-FNORWQNLSA-N. The full InChI is InChI=1S/C12H14O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4-8H,1-3H3/b7-5+.
What are the key properties of methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 222.24 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 766745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).