dimethyl (E)-2-(2-methylphenoxy)but-2-enedioate

C13H14O5 — CID 14569248

IUPACdimethyl (E)-2-(2-methylphenoxy)but-2-enedioate
SMILESCOC(=O)/C=C(/Oc1ccccc1C)C(=O)OC
InChIInChI=1S/C13H14O5/c1-9-6-4-5-7-10(9)18-11(13(15)17-3)8-12(14)16-2/h4-8H,1-3H3/b11-8+
InChIKeyWBYAQDLMNSNDPF-DHZHZOJOSA-N
MW250.25 g/mol
LogP1.60
Rot. Bonds4

About dimethyl (E)-2-(2-methylphenoxy)but-2-enedioate

dimethyl (E)-2-(2-methylphenoxy)but-2-enedioate (PubChem CID 14569248) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is dimethyl (E)-2-(2-methylphenoxy)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2-methylphenoxy)but-2-enedioate
PubChem CID14569248
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namedimethyl (E)-2-(2-methylphenoxy)but-2-enedioate
SMILESCOC(=O)/C=C(/Oc1ccccc1C)C(=O)OC
InChIInChI=1S/C13H14O5/c1-9-6-4-5-7-10(9)18-11(13(15)17-3)8-12(14)16-2/h4-8H,1-3H3/b11-8+
InChIKeyWBYAQDLMNSNDPF-DHZHZOJOSA-N
XLogP1.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dimethyl (E)-2-(2-methylphenoxy)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2-methylphenoxy)but-2-enedioate (CID 14569248) is dimethyl (E)-2-(2-methylphenoxy)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2-methylphenoxy)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2-methylphenoxy)but-2-enedioate is COC(=O)/C=C(/Oc1ccccc1C)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(2-methylphenoxy)but-2-enedioate?
The InChIKey is WBYAQDLMNSNDPF-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H14O5/c1-9-6-4-5-7-10(9)18-11(13(15)17-3)8-12(14)16-2/h4-8H,1-3H3/b11-8+.
What are the key properties of dimethyl (E)-2-(2-methylphenoxy)but-2-enedioate?
dimethyl (E)-2-(2-methylphenoxy)but-2-enedioate has a molecular weight of 250.25 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(2-methylphenoxy)but-2-enedioate is sourced from PubChem (CID 14569248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).