methyl 3-methyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoate

C20H31NO8 — CID 139511915

IUPACmethyl 3-methyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoate
SMILESC#CCOCCOCCOCCOCCOc1cc(C(C(=O)OC)C(C)C)on1
InChIInChI=1S/C20H31NO8/c1-5-6-24-7-8-25-9-10-26-11-12-27-13-14-28-18-15-17(29-21-18)19(16(2)3)20(22)23-4/h1,15-16,19H,6-14H2,2-4H3
InChIKeyUIKDBAXUMQFVSU-UHFFFAOYSA-N
MW413.47 g/mol
LogP1.67
Rot. Bonds17

About methyl 3-methyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoate

methyl 3-methyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoate (PubChem CID 139511915) has the molecular formula C20H31NO8 and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl 3-methyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoate
PubChem CID139511915
Molecular FormulaC20H31NO8
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Namemethyl 3-methyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoate
SMILESC#CCOCCOCCOCCOCCOc1cc(C(C(=O)OC)C(C)C)on1
InChIInChI=1S/C20H31NO8/c1-5-6-24-7-8-25-9-10-26-11-12-27-13-14-28-18-15-17(29-21-18)19(16(2)3)20(22)23-4/h1,15-16,19H,6-14H2,2-4H3
InChIKeyUIKDBAXUMQFVSU-UHFFFAOYSA-N
XLogP1.67
TPSA98.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoate?
The IUPAC name of methyl 3-methyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoate (CID 139511915) is methyl 3-methyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoate is C#CCOCCOCCOCCOCCOc1cc(C(C(=O)OC)C(C)C)on1.
What is the InChIKey of methyl 3-methyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoate?
The InChIKey is UIKDBAXUMQFVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO8/c1-5-6-24-7-8-25-9-10-26-11-12-27-13-14-28-18-15-17(29-21-18)19(16(2)3)20(22)23-4/h1,15-16,19H,6-14H2,2-4H3.
What are the key properties of methyl 3-methyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoate?
methyl 3-methyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoate has a molecular weight of 413.47 g/mol, XLogP of 1.67, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoate is sourced from PubChem (CID 139511915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).