ethyl (E)-3-hydroxy-2-[(3-prop-2-enoxyphenyl)methyl]prop-2-enoate

C15H18O4 — CID 10355343

IUPACethyl (E)-3-hydroxy-2-[(3-prop-2-enoxyphenyl)methyl]prop-2-enoate
SMILESC=CCOc1cccc(C/C(=C\O)C(=O)OCC)c1
InChIInChI=1S/C15H18O4/c1-3-8-19-14-7-5-6-12(10-14)9-13(11-16)15(17)18-4-2/h3,5-7,10-11,16H,1,4,8-9H2,2H3/b13-11+
InChIKeyZNTHNNZZBYQZQU-ACCUITESSA-N
MW262.31 g/mol
LogP2.80
Rot. Bonds7

About ethyl (E)-3-hydroxy-2-[(3-prop-2-enoxyphenyl)methyl]prop-2-enoate

ethyl (E)-3-hydroxy-2-[(3-prop-2-enoxyphenyl)methyl]prop-2-enoate (PubChem CID 10355343) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-2-[(3-prop-2-enoxyphenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-2-[(3-prop-2-enoxyphenyl)methyl]prop-2-enoate
PubChem CID10355343
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nameethyl (E)-3-hydroxy-2-[(3-prop-2-enoxyphenyl)methyl]prop-2-enoate
SMILESC=CCOc1cccc(C/C(=C\O)C(=O)OCC)c1
InChIInChI=1S/C15H18O4/c1-3-8-19-14-7-5-6-12(10-14)9-13(11-16)15(17)18-4-2/h3,5-7,10-11,16H,1,4,8-9H2,2H3/b13-11+
InChIKeyZNTHNNZZBYQZQU-ACCUITESSA-N
XLogP2.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-hydroxy-2-[(3-phenylmethoxyphenyl)methyl]prop-2-enoate
CID 10543118
ethyl (E)-3-hydroxy-2-[(3-phenoxyphenyl)methyl]prop-2-enoate
CID 10732814
1-prop-2-enoxy-3-prop-2-enylbenzene
CID 67362226
ethane;3-prop-2-enoxyaniline
CID 143673688
ethyl 2-[3-(2-oxopropyl)phenoxy]acetate
CID 59846798
2-(3-ethoxyphenyl)acetyl chloride
CID 22994163
ethyl 2-[3-[(E)-5-[4-[(E)-5-[3-(2-ethoxy-2-oxoethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]acetate
CID 58864656
ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate
CID 59590524
bis(3-prop-2-enoxyphenyl) carbonate
CID 175530983
ethyl 2-benzyl-3-bromoprop-2-enoate
CID 54485927
4-hydroxybutyl-[(3-prop-2-enoxyphenyl)methyl]azanium
CID 7937283
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-ethyl-N-[(3-prop-2-enoxyphenyl)methyl]acetamide
CID 50959870

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-2-[(3-prop-2-enoxyphenyl)methyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-2-[(3-prop-2-enoxyphenyl)methyl]prop-2-enoate (CID 10355343) is ethyl (E)-3-hydroxy-2-[(3-prop-2-enoxyphenyl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-2-[(3-prop-2-enoxyphenyl)methyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-2-[(3-prop-2-enoxyphenyl)methyl]prop-2-enoate is C=CCOc1cccc(C/C(=C\O)C(=O)OCC)c1.
What is the InChIKey of ethyl (E)-3-hydroxy-2-[(3-prop-2-enoxyphenyl)methyl]prop-2-enoate?
The InChIKey is ZNTHNNZZBYQZQU-ACCUITESSA-N. The full InChI is InChI=1S/C15H18O4/c1-3-8-19-14-7-5-6-12(10-14)9-13(11-16)15(17)18-4-2/h3,5-7,10-11,16H,1,4,8-9H2,2H3/b13-11+.
What are the key properties of ethyl (E)-3-hydroxy-2-[(3-prop-2-enoxyphenyl)methyl]prop-2-enoate?
ethyl (E)-3-hydroxy-2-[(3-prop-2-enoxyphenyl)methyl]prop-2-enoate has a molecular weight of 262.31 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-2-[(3-prop-2-enoxyphenyl)methyl]prop-2-enoate is sourced from PubChem (CID 10355343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).