methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C13H16O5 — CID 735846

IUPACmethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3/b6-5+
InChIKeyKLXHCGFNNUQTEY-AATRIKPKSA-N
MW252.27 g/mol
LogP1.90
Rot. Bonds5

About methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 735846) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID735846
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3/b6-5+
InChIKeyKLXHCGFNNUQTEY-AATRIKPKSA-N
XLogP1.90
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 735846) is methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is KLXHCGFNNUQTEY-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3/b6-5+.
What are the key properties of methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 252.27 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 735846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).