2-[2-(2-hydroxyethoxy)ethoxy]ethanol;(5-methoxy-2,5-dioxopentanoyl)-methylideneoxidanium;2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,5-dioxohexanoate

C26H45O16+ — CID 158710799

IUPAC2-[2-(2-hydroxyethoxy)ethoxy]ethanol;(5-methoxy-2,5-dioxopentanoyl)-methylideneoxidanium;2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,5-dioxohexanoate
SMILESC=[O+]C(=O)C(=O)CCC(=O)OC.COCCOCCOCCOC(=O)C(=O)CCC(C)=O.OCCOCCOCCO
InChIInChI=1S/C13H22O7.C7H9O5.C6H14O4/c1-11(14)3-4-12(15)13(16)20-10-9-19-8-7-18-6-5-17-2;1-11-6(9)4-3-5(8)7(10)12-2;7-1-3-9-5-6-10-4-2-8/h3-10H2,1-2H3;2-4H2,1H3;7-8H,1-6H2/q;+1;
InChIKeyIIROQNKIPVHIIZ-UHFFFAOYSA-N
MW613.63 g/mol
LogP-1.45
Rot. Bonds24

About 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;(5-methoxy-2,5-dioxopentanoyl)-methylideneoxidanium;2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,5-dioxohexanoate

2-[2-(2-hydroxyethoxy)ethoxy]ethanol;(5-methoxy-2,5-dioxopentanoyl)-methylideneoxidanium;2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,5-dioxohexanoate (PubChem CID 158710799) has the molecular formula C26H45O16+ and a molecular weight of 613.63 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;(5-methoxy-2,5-dioxopentanoyl)-methylideneoxidanium;2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,5-dioxohexanoate.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethoxy]ethanol;(5-methoxy-2,5-dioxopentanoyl)-methylideneoxidanium;2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,5-dioxohexanoate
PubChem CID158710799
Molecular FormulaC26H45O16+
Molecular Weight613.63 g/mol
Exact Mass613.27
IUPAC Name2-[2-(2-hydroxyethoxy)ethoxy]ethanol;(5-methoxy-2,5-dioxopentanoyl)-methylideneoxidanium;2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,5-dioxohexanoate
SMILESC=[O+]C(=O)C(=O)CCC(=O)OC.COCCOCCOCCOC(=O)C(=O)CCC(C)=O.OCCOCCOCCO
InChIInChI=1S/C13H22O7.C7H9O5.C6H14O4/c1-11(14)3-4-12(15)13(16)20-10-9-19-8-7-18-6-5-17-2;1-11-6(9)4-3-5(8)7(10)12-2;7-1-3-9-5-6-10-4-2-8/h3-10H2,1-2H3;2-4H2,1H3;7-8H,1-6H2/q;+1;
InChIKeyIIROQNKIPVHIIZ-UHFFFAOYSA-N
XLogP-1.45
TPSA218.79 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.63
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[2-(2-methoxyethoxy)ethyl] oxalate
CID 89311377
methoxymethyl 2,5-dioxohexanoate
CID 130311044
2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
CID 90396446
2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methoxyprop-2-enoate
CID 175188156
methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]butanoate
CID 10586756
2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 19001742
2-(2-hydroxyethoxy)ethyl 6-oxoheptanoate
CID 118889300
methane;methyl 4-oxopentanoate
CID 157451764
bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] oxalate
CID 174537242
methyl 4-oxopentanoate;propan-2-one
CID 102601184
1-O-[2-(2-methoxyethoxy)ethyl] 2-O-[2-[2-(3-methylbut-3-enoyloxy)ethoxy]ethyl] oxalate
CID 146182065
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 22918033

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;(5-methoxy-2,5-dioxopentanoyl)-methylideneoxidanium;2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,5-dioxohexanoate?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;(5-methoxy-2,5-dioxopentanoyl)-methylideneoxidanium;2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,5-dioxohexanoate (CID 158710799) is 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;(5-methoxy-2,5-dioxopentanoyl)-methylideneoxidanium;2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,5-dioxohexanoate.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;(5-methoxy-2,5-dioxopentanoyl)-methylideneoxidanium;2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,5-dioxohexanoate?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;(5-methoxy-2,5-dioxopentanoyl)-methylideneoxidanium;2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,5-dioxohexanoate is C=[O+]C(=O)C(=O)CCC(=O)OC.COCCOCCOCCOC(=O)C(=O)CCC(C)=O.OCCOCCOCCO.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;(5-methoxy-2,5-dioxopentanoyl)-methylideneoxidanium;2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,5-dioxohexanoate?
The InChIKey is IIROQNKIPVHIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O7.C7H9O5.C6H14O4/c1-11(14)3-4-12(15)13(16)20-10-9-19-8-7-18-6-5-17-2;1-11-6(9)4-3-5(8)7(10)12-2;7-1-3-9-5-6-10-4-2-8/h3-10H2,1-2H3;2-4H2,1H3;7-8H,1-6H2/q;+1;.
What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;(5-methoxy-2,5-dioxopentanoyl)-methylideneoxidanium;2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,5-dioxohexanoate?
2-[2-(2-hydroxyethoxy)ethoxy]ethanol;(5-methoxy-2,5-dioxopentanoyl)-methylideneoxidanium;2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,5-dioxohexanoate has a molecular weight of 613.63 g/mol, XLogP of -1.45, 24 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;(5-methoxy-2,5-dioxopentanoyl)-methylideneoxidanium;2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,5-dioxohexanoate is sourced from PubChem (CID 158710799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).