4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate

C15H16O7 — CID 69126172

IUPAC4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCC(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C15H16O7/c1-19-11-3-5-12(6-4-11)22-15(18)9-10-21-14(17)8-7-13(16)20-2/h3-8H,9-10H2,1-2H3/b8-7+
InChIKeyCSLOYBDUAKSVAI-BQYQJAHWSA-N
MW308.29 g/mol
LogP1.26
Rot. Bonds7

About 4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate

4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 69126172) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID69126172
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Name4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCC(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C15H16O7/c1-19-11-3-5-12(6-4-11)22-15(18)9-10-21-14(17)8-7-13(16)20-2/h3-8H,9-10H2,1-2H3/b8-7+
InChIKeyCSLOYBDUAKSVAI-BQYQJAHWSA-N
XLogP1.26
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate (CID 69126172) is 4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCC(=O)Oc1ccc(OC)cc1.
What is the InChIKey of 4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is CSLOYBDUAKSVAI-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H16O7/c1-19-11-3-5-12(6-4-11)22-15(18)9-10-21-14(17)8-7-13(16)20-2/h3-8H,9-10H2,1-2H3/b8-7+.
What are the key properties of 4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 308.29 g/mol, XLogP of 1.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 69126172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).