2-[2-[2-[2-(2-methoxycarbonylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl 3-oxobutanoate

C17H28O9 — CID 58805721

IUPAC2-[2-[2-[2-(2-methoxycarbonylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl 3-oxobutanoate
SMILESC=C(COCCOCCOCCOCCOC(=O)CC(C)=O)C(=O)OC
InChIInChI=1S/C17H28O9/c1-14(17(20)21-3)13-25-9-8-23-5-4-22-6-7-24-10-11-26-16(19)12-15(2)18/h1,4-13H2,2-3H3
InChIKeyBMCLHSJXNBQMML-UHFFFAOYSA-N
MW376.40 g/mol
LogP0.30
Rot. Bonds17

About 2-[2-[2-[2-(2-methoxycarbonylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl 3-oxobutanoate

2-[2-[2-[2-(2-methoxycarbonylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl 3-oxobutanoate (PubChem CID 58805721) has the molecular formula C17H28O9 and a molecular weight of 376.40 g/mol. Its IUPAC name is 2-[2-[2-[2-(2-methoxycarbonylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-[2-[2-[2-(2-methoxycarbonylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl 3-oxobutanoate
PubChem CID58805721
Molecular FormulaC17H28O9
Molecular Weight376.40 g/mol
Exact Mass376.17
IUPAC Name2-[2-[2-[2-(2-methoxycarbonylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl 3-oxobutanoate
SMILESC=C(COCCOCCOCCOCCOC(=O)CC(C)=O)C(=O)OC
InChIInChI=1S/C17H28O9/c1-14(17(20)21-3)13-25-9-8-23-5-4-22-6-7-24-10-11-26-16(19)12-15(2)18/h1,4-13H2,2-3H3
InChIKeyBMCLHSJXNBQMML-UHFFFAOYSA-N
XLogP0.30
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-[2-(2-methoxycarbonylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl 3-oxobutanoate?
The IUPAC name of 2-[2-[2-[2-(2-methoxycarbonylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl 3-oxobutanoate (CID 58805721) is 2-[2-[2-[2-(2-methoxycarbonylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl 3-oxobutanoate.
What is the SMILES notation for 2-[2-[2-[2-(2-methoxycarbonylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl 3-oxobutanoate?
The canonical SMILES for 2-[2-[2-[2-(2-methoxycarbonylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl 3-oxobutanoate is C=C(COCCOCCOCCOCCOC(=O)CC(C)=O)C(=O)OC.
What is the InChIKey of 2-[2-[2-[2-(2-methoxycarbonylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl 3-oxobutanoate?
The InChIKey is BMCLHSJXNBQMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O9/c1-14(17(20)21-3)13-25-9-8-23-5-4-22-6-7-24-10-11-26-16(19)12-15(2)18/h1,4-13H2,2-3H3.
What are the key properties of 2-[2-[2-[2-(2-methoxycarbonylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl 3-oxobutanoate?
2-[2-[2-[2-(2-methoxycarbonylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl 3-oxobutanoate has a molecular weight of 376.40 g/mol, XLogP of 0.30, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(2-methoxycarbonylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl 3-oxobutanoate is sourced from PubChem (CID 58805721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).