2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C12H14O5 — CID 138530546

IUPAC2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCOCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C12H14O5/c1-16-6-7-17-12(15)5-3-9-2-4-10(13)11(14)8-9/h2-5,8,13-14H,6-7H2,1H3/b5-3+
InChIKeyKOLGJWVWYHLLAB-HWKANZROSA-N
MW238.24 g/mol
LogP1.30
Rot. Bonds5

About 2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 138530546) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID138530546
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCOCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C12H14O5/c1-16-6-7-17-12(15)5-3-9-2-4-10(13)11(14)8-9/h2-5,8,13-14H,6-7H2,1H3/b5-3+
InChIKeyKOLGJWVWYHLLAB-HWKANZROSA-N
XLogP1.30
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71375800
decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 12034742
tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162975742
2-(2-methylphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 134140587
2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 134155491
7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440796
12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid
CID 90816763
2-phenylselanylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 11595696
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163069021

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of 2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 138530546) is 2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for 2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is COCCOC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of 2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is KOLGJWVWYHLLAB-HWKANZROSA-N. The full InChI is InChI=1S/C12H14O5/c1-16-6-7-17-12(15)5-3-9-2-4-10(13)11(14)8-9/h2-5,8,13-14H,6-7H2,1H3/b5-3+.
What are the key properties of 2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 238.24 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 138530546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).