ethyl (E)-2-[2-(hydroxymethyl)phenoxy]but-2-enoate

C13H16O4 — CID 15741893

IUPACethyl (E)-2-[2-(hydroxymethyl)phenoxy]but-2-enoate
SMILESC/C=C(/Oc1ccccc1CO)C(=O)OCC
InChIInChI=1S/C13H16O4/c1-3-11(13(15)16-4-2)17-12-8-6-5-7-10(12)9-14/h3,5-8,14H,4,9H2,1-2H3/b11-3+
InChIKeyBGOXKBPNSXYYSN-QDEBKDIKSA-N
MW236.27 g/mol
LogP2.02
Rot. Bonds5

About ethyl (E)-2-[2-(hydroxymethyl)phenoxy]but-2-enoate

ethyl (E)-2-[2-(hydroxymethyl)phenoxy]but-2-enoate (PubChem CID 15741893) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl (E)-2-[2-(hydroxymethyl)phenoxy]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[2-(hydroxymethyl)phenoxy]but-2-enoate
PubChem CID15741893
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl (E)-2-[2-(hydroxymethyl)phenoxy]but-2-enoate
SMILESC/C=C(/Oc1ccccc1CO)C(=O)OCC
InChIInChI=1S/C13H16O4/c1-3-11(13(15)16-4-2)17-12-8-6-5-7-10(12)9-14/h3,5-8,14H,4,9H2,1-2H3/b11-3+
InChIKeyBGOXKBPNSXYYSN-QDEBKDIKSA-N
XLogP2.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.02
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)-2-[2-(hydroxymethyl)phenoxy]but-2-enoate?
The IUPAC name of ethyl (E)-2-[2-(hydroxymethyl)phenoxy]but-2-enoate (CID 15741893) is ethyl (E)-2-[2-(hydroxymethyl)phenoxy]but-2-enoate.
What is the SMILES notation for ethyl (E)-2-[2-(hydroxymethyl)phenoxy]but-2-enoate?
The canonical SMILES for ethyl (E)-2-[2-(hydroxymethyl)phenoxy]but-2-enoate is C/C=C(/Oc1ccccc1CO)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-[2-(hydroxymethyl)phenoxy]but-2-enoate?
The InChIKey is BGOXKBPNSXYYSN-QDEBKDIKSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-11(13(15)16-4-2)17-12-8-6-5-7-10(12)9-14/h3,5-8,14H,4,9H2,1-2H3/b11-3+.
What are the key properties of ethyl (E)-2-[2-(hydroxymethyl)phenoxy]but-2-enoate?
ethyl (E)-2-[2-(hydroxymethyl)phenoxy]but-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[2-(hydroxymethyl)phenoxy]but-2-enoate is sourced from PubChem (CID 15741893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).