ethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate

C18H26O8 — CID 59918021

IUPACethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate
SMILESCCOC(=O)C#CCOCCOCCOCCOCC#CC(=O)OCC
InChIInChI=1S/C18H26O8/c1-3-25-17(19)7-5-9-21-11-13-23-15-16-24-14-12-22-10-6-8-18(20)26-4-2/h3-4,9-16H2,1-2H3
InChIKeyGXWYQZRABKAGKI-UHFFFAOYSA-N
MW370.40 g/mol
LogP0.19
Rot. Bonds13

About ethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate

ethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate (PubChem CID 59918021) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is ethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate
PubChem CID59918021
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Nameethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate
SMILESCCOC(=O)C#CCOCCOCCOCCOCC#CC(=O)OCC
InChIInChI=1S/C18H26O8/c1-3-25-17(19)7-5-9-21-11-13-23-15-16-24-14-12-22-10-6-8-18(20)26-4-2/h3-4,9-16H2,1-2H3
InChIKeyGXWYQZRABKAGKI-UHFFFAOYSA-N
XLogP0.19
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate?
The IUPAC name of ethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate (CID 59918021) is ethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate.
What is the SMILES notation for ethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate?
The canonical SMILES for ethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate is CCOC(=O)C#CCOCCOCCOCCOCC#CC(=O)OCC.
What is the InChIKey of ethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate?
The InChIKey is GXWYQZRABKAGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O8/c1-3-25-17(19)7-5-9-21-11-13-23-15-16-24-14-12-22-10-6-8-18(20)26-4-2/h3-4,9-16H2,1-2H3.
What are the key properties of ethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate?
ethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate has a molecular weight of 370.40 g/mol, XLogP of 0.19, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate is sourced from PubChem (CID 59918021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).