oxidanium;ethyloxidanium;ethyl propanoate;propanoic acid

C10H26O6+2 — CID 161086406

IUPACoxidanium;ethyloxidanium;ethyl propanoate;propanoic acid
SMILESCCC(=O)O.CCOC(=O)CC.CC[OH2+].[OH3+]
InChIInChI=1S/C5H10O2.C3H6O2.C2H6O.H2O/c1-3-5(6)7-4-2;1-2-3(4)5;1-2-3;/h3-4H2,1-2H3;2H2,1H3,(H,4,5);3H,2H2,1H3;1H2/p+2
InChIKeyHWLBQKDKAFRMNB-UHFFFAOYSA-P
MW242.31 g/mol
LogP0.25
Rot. Bonds3

About oxidanium;ethyloxidanium;ethyl propanoate;propanoic acid

oxidanium;ethyloxidanium;ethyl propanoate;propanoic acid (PubChem CID 161086406) has the molecular formula C10H26O6+2 and a molecular weight of 242.31 g/mol. Its IUPAC name is oxidanium;ethyloxidanium;ethyl propanoate;propanoic acid.

Molecular Properties

Compound Nameoxidanium;ethyloxidanium;ethyl propanoate;propanoic acid
PubChem CID161086406
Molecular FormulaC10H26O6+2
Molecular Weight242.31 g/mol
Exact Mass242.17
IUPAC Nameoxidanium;ethyloxidanium;ethyl propanoate;propanoic acid
SMILESCCC(=O)O.CCOC(=O)CC.CC[OH2+].[OH3+]
InChIInChI=1S/C5H10O2.C3H6O2.C2H6O.H2O/c1-3-5(6)7-4-2;1-2-3(4)5;1-2-3;/h3-4H2,1-2H3;2H2,1H3,(H,4,5);3H,2H2,1H3;1H2/p+2
InChIKeyHWLBQKDKAFRMNB-UHFFFAOYSA-P
XLogP0.25
TPSA119.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl propanoate;methane
CID 161360642
alumane;ethyl propanoate
CID 174257559
ethyl propanoate;titanium(4+);tetrachloride
CID 173205872
calcium;ethyl propanoate;hydride
CID 173132885
ethyl propanoate;tin(2+);dichloride
CID 171374953
ethyl 2-fluoroacetate;propanoic acid
CID 175746164
(2-ethoxy-2-oxoethyl) propanoate
CID 13301802
ethyl propanoate;methanesulfonic acid
CID 159764839
2-hydroxyethyl propanoate;propanoic acid
CID 175568032
ethyl butanoate;ethyl propanoate
CID 159309203
ethyl carbamate;propanoic acid
CID 158069728
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498

Frequently Asked Questions

What is the IUPAC name of oxidanium;ethyloxidanium;ethyl propanoate;propanoic acid?
The IUPAC name of oxidanium;ethyloxidanium;ethyl propanoate;propanoic acid (CID 161086406) is oxidanium;ethyloxidanium;ethyl propanoate;propanoic acid.
What is the SMILES notation for oxidanium;ethyloxidanium;ethyl propanoate;propanoic acid?
The canonical SMILES for oxidanium;ethyloxidanium;ethyl propanoate;propanoic acid is CCC(=O)O.CCOC(=O)CC.CC[OH2+].[OH3+].
What is the InChIKey of oxidanium;ethyloxidanium;ethyl propanoate;propanoic acid?
The InChIKey is HWLBQKDKAFRMNB-UHFFFAOYSA-P. The full InChI is InChI=1S/C5H10O2.C3H6O2.C2H6O.H2O/c1-3-5(6)7-4-2;1-2-3(4)5;1-2-3;/h3-4H2,1-2H3;2H2,1H3,(H,4,5);3H,2H2,1H3;1H2/p+2.
What are the key properties of oxidanium;ethyloxidanium;ethyl propanoate;propanoic acid?
oxidanium;ethyloxidanium;ethyl propanoate;propanoic acid has a molecular weight of 242.31 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxidanium;ethyloxidanium;ethyl propanoate;propanoic acid is sourced from PubChem (CID 161086406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).