ethyl 3-[2-(2-butoxyethoxy)ethoxy]propanoate;ethyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;methane

C26H54O10 — CID 161148650

IUPACethyl 3-[2-(2-butoxyethoxy)ethoxy]propanoate;ethyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;methane
SMILESC.CCCCOCCOCCOCCC(=O)OCC.CCCOCCOCCOCCC(=O)OCC
InChIInChI=1S/C13H26O5.C12H24O5.CH4/c1-3-5-7-15-9-11-17-12-10-16-8-6-13(14)18-4-2;1-3-6-14-8-10-16-11-9-15-7-5-12(13)17-4-2;/h3-12H2,1-2H3;3-11H2,1-2H3;1H4
InChIKeyUOJRTZTUGALEHH-UHFFFAOYSA-N
MW526.71 g/mol
LogP3.83
Rot. Bonds25

About ethyl 3-[2-(2-butoxyethoxy)ethoxy]propanoate;ethyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;methane

ethyl 3-[2-(2-butoxyethoxy)ethoxy]propanoate;ethyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;methane (PubChem CID 161148650) has the molecular formula C26H54O10 and a molecular weight of 526.71 g/mol. Its IUPAC name is ethyl 3-[2-(2-butoxyethoxy)ethoxy]propanoate;ethyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;methane.

Molecular Properties

Compound Nameethyl 3-[2-(2-butoxyethoxy)ethoxy]propanoate;ethyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;methane
PubChem CID161148650
Molecular FormulaC26H54O10
Molecular Weight526.71 g/mol
Exact Mass526.37
IUPAC Nameethyl 3-[2-(2-butoxyethoxy)ethoxy]propanoate;ethyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;methane
SMILESC.CCCCOCCOCCOCCC(=O)OCC.CCCOCCOCCOCCC(=O)OCC
InChIInChI=1S/C13H26O5.C12H24O5.CH4/c1-3-5-7-15-9-11-17-12-10-16-8-6-13(14)18-4-2;1-3-6-14-8-10-16-11-9-15-7-5-12(13)17-4-2;/h3-12H2,1-2H3;3-11H2,1-2H3;1H4
InChIKeyUOJRTZTUGALEHH-UHFFFAOYSA-N
XLogP3.83
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.71
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 16-butoxyhexadecanoate
CID 56991029
ethyl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate
CID 121469676
ethyl 2-[2-(2-butoxyethoxy)ethoxy]acetate
CID 14298877
2-(2-butoxyethoxy)ethyl pentanoate
CID 57063058
hexyl 3-heptoxypropanoate
CID 101325522
ethyl 3-pent-4-enoxypropanoate
CID 79113239
ethyl 2-butoxyacetate
CID 14419651
ethyl 3-(2-hydroxyethoxy)propanoate
CID 22394031
6-O-butyl 1-O-ethyl hexanedioate
CID 22057026
ethyl hexanoate;gallane
CID 174708288
propyl 3-(3-octoxy-3-oxopropoxy)propanoate
CID 101454234
2-(2-butoxyethoxy)ethyl octadecanoate
CID 3022830

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-butoxyethoxy)ethoxy]propanoate;ethyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;methane?
The IUPAC name of ethyl 3-[2-(2-butoxyethoxy)ethoxy]propanoate;ethyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;methane (CID 161148650) is ethyl 3-[2-(2-butoxyethoxy)ethoxy]propanoate;ethyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;methane.
What is the SMILES notation for ethyl 3-[2-(2-butoxyethoxy)ethoxy]propanoate;ethyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;methane?
The canonical SMILES for ethyl 3-[2-(2-butoxyethoxy)ethoxy]propanoate;ethyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;methane is C.CCCCOCCOCCOCCC(=O)OCC.CCCOCCOCCOCCC(=O)OCC.
What is the InChIKey of ethyl 3-[2-(2-butoxyethoxy)ethoxy]propanoate;ethyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;methane?
The InChIKey is UOJRTZTUGALEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O5.C12H24O5.CH4/c1-3-5-7-15-9-11-17-12-10-16-8-6-13(14)18-4-2;1-3-6-14-8-10-16-11-9-15-7-5-12(13)17-4-2;/h3-12H2,1-2H3;3-11H2,1-2H3;1H4.
What are the key properties of ethyl 3-[2-(2-butoxyethoxy)ethoxy]propanoate;ethyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;methane?
ethyl 3-[2-(2-butoxyethoxy)ethoxy]propanoate;ethyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;methane has a molecular weight of 526.71 g/mol, XLogP of 3.83, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2-butoxyethoxy)ethoxy]propanoate;ethyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;methane is sourced from PubChem (CID 161148650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).