ethyl (E)-4-(2-formyl-3-hydroxyphenoxy)but-2-enoate

C13H14O5 — CID 135012224

IUPACethyl (E)-4-(2-formyl-3-hydroxyphenoxy)but-2-enoate
SMILESCCOC(=O)/C=C/COc1cccc(O)c1C=O
InChIInChI=1S/C13H14O5/c1-2-17-13(16)7-4-8-18-12-6-3-5-11(15)10(12)9-14/h3-7,9,15H,2,8H2,1H3/b7-4+
InChIKeyVWEYWMCWCZWAGF-QPJJXVBHSA-N
MW250.25 g/mol
LogP1.70
Rot. Bonds6

About ethyl (E)-4-(2-formyl-3-hydroxyphenoxy)but-2-enoate

ethyl (E)-4-(2-formyl-3-hydroxyphenoxy)but-2-enoate (PubChem CID 135012224) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is ethyl (E)-4-(2-formyl-3-hydroxyphenoxy)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-formyl-3-hydroxyphenoxy)but-2-enoate
PubChem CID135012224
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Nameethyl (E)-4-(2-formyl-3-hydroxyphenoxy)but-2-enoate
SMILESCCOC(=O)/C=C/COc1cccc(O)c1C=O
InChIInChI=1S/C13H14O5/c1-2-17-13(16)7-4-8-18-12-6-3-5-11(15)10(12)9-14/h3-7,9,15H,2,8H2,1H3/b7-4+
InChIKeyVWEYWMCWCZWAGF-QPJJXVBHSA-N
XLogP1.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-(2-acetylphenoxy)but-2-enoate
CID 117061834
ethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate
CID 11323726
ethyl (E)-4-(4-methylphenoxy)but-2-enoate
CID 80545659
2-hexoxy-6-hydroxybenzaldehyde
CID 153494115
ethyl 4-(4-methoxyphenoxy)but-2-enoate
CID 71364668
ethyl (E)-4-[2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]but-2-enoate
CID 87768726
ethyl (E)-4-[[7-[(Z)-hydroxyiminomethyl]-1,3-benzoxazol-6-yl]oxy]but-2-enoate
CID 89110685
ethyl (E)-4-(2,4-diiodo-5-methylphenoxy)but-2-enoate
CID 161350115
ethyl 4-(5-bromo-2-formyl-4-methoxyphenoxy)but-2-enoate
CID 59854860
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
ethyl (E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoate
CID 56950643

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-formyl-3-hydroxyphenoxy)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2-formyl-3-hydroxyphenoxy)but-2-enoate (CID 135012224) is ethyl (E)-4-(2-formyl-3-hydroxyphenoxy)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-formyl-3-hydroxyphenoxy)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-formyl-3-hydroxyphenoxy)but-2-enoate is CCOC(=O)/C=C/COc1cccc(O)c1C=O.
What is the InChIKey of ethyl (E)-4-(2-formyl-3-hydroxyphenoxy)but-2-enoate?
The InChIKey is VWEYWMCWCZWAGF-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H14O5/c1-2-17-13(16)7-4-8-18-12-6-3-5-11(15)10(12)9-14/h3-7,9,15H,2,8H2,1H3/b7-4+.
What are the key properties of ethyl (E)-4-(2-formyl-3-hydroxyphenoxy)but-2-enoate?
ethyl (E)-4-(2-formyl-3-hydroxyphenoxy)but-2-enoate has a molecular weight of 250.25 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-formyl-3-hydroxyphenoxy)but-2-enoate is sourced from PubChem (CID 135012224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).