ethyl (E)-4-(2-formylphenoxy)-2-methylbut-2-enoate

C14H16O4 — CID 102349287

IUPACethyl (E)-4-(2-formylphenoxy)-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/COc1ccccc1C=O
InChIInChI=1S/C14H16O4/c1-3-17-14(16)11(2)8-9-18-13-7-5-4-6-12(13)10-15/h4-8,10H,3,9H2,1-2H3/b11-8+
InChIKeyNHZYIOZERZMJEC-DHZHZOJOSA-N
MW248.28 g/mol
LogP2.39
Rot. Bonds6

About ethyl (E)-4-(2-formylphenoxy)-2-methylbut-2-enoate

ethyl (E)-4-(2-formylphenoxy)-2-methylbut-2-enoate (PubChem CID 102349287) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl (E)-4-(2-formylphenoxy)-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-formylphenoxy)-2-methylbut-2-enoate
PubChem CID102349287
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethyl (E)-4-(2-formylphenoxy)-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/COc1ccccc1C=O
InChIInChI=1S/C14H16O4/c1-3-17-14(16)11(2)8-9-18-13-7-5-4-6-12(13)10-15/h4-8,10H,3,9H2,1-2H3/b11-8+
InChIKeyNHZYIOZERZMJEC-DHZHZOJOSA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-methyl-3-(2-prop-2-enoxyphenyl)prop-2-enoate
CID 15292046
ethyl (2-formylphenoxy)methyl carbonate
CID 87319171
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid
CID 77076446
ethyl (2E)-2-[(2-formylphenyl)methylidene]butanoate
CID 57427552
ethyl 4-[(2-formylphenoxy)methyl]benzoate
CID 87464157
methyl 2-(2-formylphenoxy)acetate
CID 5151625
ethyl 2-fluoro-2-(2-formylphenoxy)acetate
CID 146450641
2-(2-formylphenoxy)acetic acid;hydrate
CID 172655034
2-[(E)-4-oxo-2-phenylpent-2-enoxy]benzaldehyde
CID 101421185
ethyl 5-[(2-formylphenoxy)methyl]furan-2-carboxylate
CID 28913574
methyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]but-2-enoate
CID 77076452

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-formylphenoxy)-2-methylbut-2-enoate?
The IUPAC name of ethyl (E)-4-(2-formylphenoxy)-2-methylbut-2-enoate (CID 102349287) is ethyl (E)-4-(2-formylphenoxy)-2-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-formylphenoxy)-2-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-formylphenoxy)-2-methylbut-2-enoate is CCOC(=O)/C(C)=C/COc1ccccc1C=O.
What is the InChIKey of ethyl (E)-4-(2-formylphenoxy)-2-methylbut-2-enoate?
The InChIKey is NHZYIOZERZMJEC-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-17-14(16)11(2)8-9-18-13-7-5-4-6-12(13)10-15/h4-8,10H,3,9H2,1-2H3/b11-8+.
What are the key properties of ethyl (E)-4-(2-formylphenoxy)-2-methylbut-2-enoate?
ethyl (E)-4-(2-formylphenoxy)-2-methylbut-2-enoate has a molecular weight of 248.28 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-formylphenoxy)-2-methylbut-2-enoate is sourced from PubChem (CID 102349287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).