2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate

C15H20O8 — CID 44570636

IUPAC2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate
SMILESCOCCOCCOCCOC(=O)/C=C/c1cc(=O)c(O)co1
InChIInChI=1S/C15H20O8/c1-19-4-5-20-6-7-21-8-9-22-15(18)3-2-12-10-13(16)14(17)11-23-12/h2-3,10-11,17H,4-9H2,1H3/b3-2+
InChIKeyOCHHZZGKQUZURQ-NSCUHMNNSA-N
MW328.32 g/mol
LogP0.58
Rot. Bonds11

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate

2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate (PubChem CID 44570636) has the molecular formula C15H20O8 and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate
PubChem CID44570636
Molecular FormulaC15H20O8
Molecular Weight328.32 g/mol
Exact Mass328.12
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate
SMILESCOCCOCCOCCOC(=O)/C=C/c1cc(=O)c(O)co1
InChIInChI=1S/C15H20O8/c1-19-4-5-20-6-7-21-8-9-22-15(18)3-2-12-10-13(16)14(17)11-23-12/h2-3,10-11,17H,4-9H2,1H3/b3-2+
InChIKeyOCHHZZGKQUZURQ-NSCUHMNNSA-N
XLogP0.58
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate (CID 44570636) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate is COCCOCCOCCOC(=O)/C=C/c1cc(=O)c(O)co1.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate?
The InChIKey is OCHHZZGKQUZURQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H20O8/c1-19-4-5-20-6-7-21-8-9-22-15(18)3-2-12-10-13(16)14(17)11-23-12/h2-3,10-11,17H,4-9H2,1H3/b3-2+.
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate?
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate has a molecular weight of 328.32 g/mol, XLogP of 0.58, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate is sourced from PubChem (CID 44570636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).