ethyl (E)-3-[4-(hydroxymethoxy)phenyl]prop-2-enoate

C12H14O4 — CID 6365136

IUPACethyl (E)-3-[4-(hydroxymethoxy)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OCO)cc1
InChIInChI=1S/C12H14O4/c1-2-15-12(14)8-5-10-3-6-11(7-4-10)16-9-13/h3-8,13H,2,9H2,1H3/b8-5+
InChIKeyDBWZHPLQAQFVRY-VMPITWQZSA-N
MW222.24 g/mol
LogP1.59
Rot. Bonds5

About ethyl (E)-3-[4-(hydroxymethoxy)phenyl]prop-2-enoate

ethyl (E)-3-[4-(hydroxymethoxy)phenyl]prop-2-enoate (PubChem CID 6365136) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethyl (E)-3-[4-(hydroxymethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(hydroxymethoxy)phenyl]prop-2-enoate
PubChem CID6365136
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Nameethyl (E)-3-[4-(hydroxymethoxy)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OCO)cc1
InChIInChI=1S/C12H14O4/c1-2-15-12(14)8-5-10-3-6-11(7-4-10)16-9-13/h3-8,13H,2,9H2,1H3/b8-5+
InChIKeyDBWZHPLQAQFVRY-VMPITWQZSA-N
XLogP1.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[4-(hydroxymethoxy)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(hydroxymethoxy)phenyl]prop-2-enoate (CID 6365136) is ethyl (E)-3-[4-(hydroxymethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(hydroxymethoxy)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(hydroxymethoxy)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(OCO)cc1.
What is the InChIKey of ethyl (E)-3-[4-(hydroxymethoxy)phenyl]prop-2-enoate?
The InChIKey is DBWZHPLQAQFVRY-VMPITWQZSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-15-12(14)8-5-10-3-6-11(7-4-10)16-9-13/h3-8,13H,2,9H2,1H3/b8-5+.
What are the key properties of ethyl (E)-3-[4-(hydroxymethoxy)phenyl]prop-2-enoate?
ethyl (E)-3-[4-(hydroxymethoxy)phenyl]prop-2-enoate has a molecular weight of 222.24 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(hydroxymethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 6365136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).