1-O-(2-methoxyethyl) 4-O-(2-oxo-3-phenylpropyl) 2-methylidenebutanedioate

C17H20O6 — CID 141044767

IUPAC1-O-(2-methoxyethyl) 4-O-(2-oxo-3-phenylpropyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(=O)Cc1ccccc1)C(=O)OCCOC
InChIInChI=1S/C17H20O6/c1-13(17(20)22-9-8-21-2)10-16(19)23-12-15(18)11-14-6-4-3-5-7-14/h3-7H,1,8-12H2,2H3
InChIKeyNSAZFAXGRFAFET-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.48
Rot. Bonds10

About 1-O-(2-methoxyethyl) 4-O-(2-oxo-3-phenylpropyl) 2-methylidenebutanedioate

1-O-(2-methoxyethyl) 4-O-(2-oxo-3-phenylpropyl) 2-methylidenebutanedioate (PubChem CID 141044767) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is 1-O-(2-methoxyethyl) 4-O-(2-oxo-3-phenylpropyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-(2-methoxyethyl) 4-O-(2-oxo-3-phenylpropyl) 2-methylidenebutanedioate
PubChem CID141044767
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name1-O-(2-methoxyethyl) 4-O-(2-oxo-3-phenylpropyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(=O)Cc1ccccc1)C(=O)OCCOC
InChIInChI=1S/C17H20O6/c1-13(17(20)22-9-8-21-2)10-16(19)23-12-15(18)11-14-6-4-3-5-7-14/h3-7H,1,8-12H2,2H3
InChIKeyNSAZFAXGRFAFET-UHFFFAOYSA-N
XLogP1.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methoxyethyl) 4-O-(2-oxo-3-phenylpropyl) 2-methylidenebutanedioate?
The IUPAC name of 1-O-(2-methoxyethyl) 4-O-(2-oxo-3-phenylpropyl) 2-methylidenebutanedioate (CID 141044767) is 1-O-(2-methoxyethyl) 4-O-(2-oxo-3-phenylpropyl) 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-(2-methoxyethyl) 4-O-(2-oxo-3-phenylpropyl) 2-methylidenebutanedioate?
The canonical SMILES for 1-O-(2-methoxyethyl) 4-O-(2-oxo-3-phenylpropyl) 2-methylidenebutanedioate is C=C(CC(=O)OCC(=O)Cc1ccccc1)C(=O)OCCOC.
What is the InChIKey of 1-O-(2-methoxyethyl) 4-O-(2-oxo-3-phenylpropyl) 2-methylidenebutanedioate?
The InChIKey is NSAZFAXGRFAFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c1-13(17(20)22-9-8-21-2)10-16(19)23-12-15(18)11-14-6-4-3-5-7-14/h3-7H,1,8-12H2,2H3.
What are the key properties of 1-O-(2-methoxyethyl) 4-O-(2-oxo-3-phenylpropyl) 2-methylidenebutanedioate?
1-O-(2-methoxyethyl) 4-O-(2-oxo-3-phenylpropyl) 2-methylidenebutanedioate has a molecular weight of 320.34 g/mol, XLogP of 1.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methoxyethyl) 4-O-(2-oxo-3-phenylpropyl) 2-methylidenebutanedioate is sourced from PubChem (CID 141044767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).