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

C12H14O5 — CID 5321318

IUPACmethyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+
InChIKeyJHLPYWLKSLVYOI-SNAWJCMRSA-N
MW238.24 g/mol
LogP1.60
Rot. Bonds4

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

methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 5321318) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID5321318
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namemethyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+
InChIKeyJHLPYWLKSLVYOI-SNAWJCMRSA-N
XLogP1.60
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.60
H-Bond Donors ≤ 51
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-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (CID 5321318) is methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is COC(=O)/C=C/c1cc(OC)c(O)c(OC)c1.
What is the InChIKey of methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is JHLPYWLKSLVYOI-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+.
What are the key properties of methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?
methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 238.24 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 5321318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).