ethyl (E)-3-ethoxy-3-hydroxyprop-2-enoate

C7H12O4 — CID 637941

IUPACethyl (E)-3-ethoxy-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C=C(\O)OCC
InChIInChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h5,8H,3-4H2,1-2H3/b6-5+
InChIKeyOCLNNZJKXPZQIR-AATRIKPKSA-N
MW160.17 g/mol
LogP0.99
Rot. Bonds4

About ethyl (E)-3-ethoxy-3-hydroxyprop-2-enoate

ethyl (E)-3-ethoxy-3-hydroxyprop-2-enoate (PubChem CID 637941) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is ethyl (E)-3-ethoxy-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-ethoxy-3-hydroxyprop-2-enoate
PubChem CID637941
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Nameethyl (E)-3-ethoxy-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C=C(\O)OCC
InChIInChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h5,8H,3-4H2,1-2H3/b6-5+
InChIKeyOCLNNZJKXPZQIR-AATRIKPKSA-N
XLogP0.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-ethoxy-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (E)-3-ethoxy-3-hydroxyprop-2-enoate (CID 637941) is ethyl (E)-3-ethoxy-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-ethoxy-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (E)-3-ethoxy-3-hydroxyprop-2-enoate is CCOC(=O)/C=C(\O)OCC.
What is the InChIKey of ethyl (E)-3-ethoxy-3-hydroxyprop-2-enoate?
The InChIKey is OCLNNZJKXPZQIR-AATRIKPKSA-N. The full InChI is InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h5,8H,3-4H2,1-2H3/b6-5+.
What are the key properties of ethyl (E)-3-ethoxy-3-hydroxyprop-2-enoate?
ethyl (E)-3-ethoxy-3-hydroxyprop-2-enoate has a molecular weight of 160.17 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-ethoxy-3-hydroxyprop-2-enoate is sourced from PubChem (CID 637941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).