(E)-3-[4-(methoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid

C13H16O5 — CID 23017856

IUPAC(E)-3-[4-(methoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid
SMILESCOCOc1ccc(/C=C(\COC)C(=O)O)cc1
InChIInChI=1S/C13H16O5/c1-16-8-11(13(14)15)7-10-3-5-12(6-4-10)18-9-17-2/h3-7H,8-9H2,1-2H3,(H,14,15)/b11-7+
InChIKeyOTLWLEZSOSPNOD-YRNVUSSQSA-N
MW252.27 g/mol
LogP1.78
Rot. Bonds7

About (E)-3-[4-(methoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid

(E)-3-[4-(methoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid (PubChem CID 23017856) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (E)-3-[4-(methoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(methoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid
PubChem CID23017856
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(E)-3-[4-(methoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid
SMILESCOCOc1ccc(/C=C(\COC)C(=O)O)cc1
InChIInChI=1S/C13H16O5/c1-16-8-11(13(14)15)7-10-3-5-12(6-4-10)18-9-17-2/h3-7H,8-9H2,1-2H3,(H,14,15)/b11-7+
InChIKeyOTLWLEZSOSPNOD-YRNVUSSQSA-N
XLogP1.78
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.78
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 (E)-3-[4-(methoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(methoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid (CID 23017856) is (E)-3-[4-(methoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(methoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(methoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid is COCOc1ccc(/C=C(\COC)C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(methoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid?
The InChIKey is OTLWLEZSOSPNOD-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H16O5/c1-16-8-11(13(14)15)7-10-3-5-12(6-4-10)18-9-17-2/h3-7H,8-9H2,1-2H3,(H,14,15)/b11-7+.
What are the key properties of (E)-3-[4-(methoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid?
(E)-3-[4-(methoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(methoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid is sourced from PubChem (CID 23017856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).