ethyl 3-(2-hydroxyethoxy)-2-oxopropanoate

C7H12O5 — CID 139483424

IUPACethyl 3-(2-hydroxyethoxy)-2-oxopropanoate
SMILESCCOC(=O)C(=O)COCCO
InChIInChI=1S/C7H12O5/c1-2-12-7(10)6(9)5-11-4-3-8/h8H,2-5H2,1H3
InChIKeyIBTXEQPGAWZVAO-UHFFFAOYSA-N
MW176.17 g/mol
LogP-0.87
Rot. Bonds6

About ethyl 3-(2-hydroxyethoxy)-2-oxopropanoate

ethyl 3-(2-hydroxyethoxy)-2-oxopropanoate (PubChem CID 139483424) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is ethyl 3-(2-hydroxyethoxy)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-hydroxyethoxy)-2-oxopropanoate
PubChem CID139483424
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Nameethyl 3-(2-hydroxyethoxy)-2-oxopropanoate
SMILESCCOC(=O)C(=O)COCCO
InChIInChI=1S/C7H12O5/c1-2-12-7(10)6(9)5-11-4-3-8/h8H,2-5H2,1H3
InChIKeyIBTXEQPGAWZVAO-UHFFFAOYSA-N
XLogP-0.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 91696590
2-ethoxyethanol;ethyl 2-cyanoprop-2-enoate
CID 88737395
2-ethoxyethanol;ethyl acetate
CID 22463789
ethyl 3-(2-hydroxyethoxy)propanoate
CID 22394031
2-(2-hydroxyethoxy)acetate
CID 22628635
ethyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methylprop-2-enoate
CID 174610941
diethyl carbonate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;1-methoxy-2-(2-methoxyethoxy)ethane
CID 174866576
ethyl 5-ethoxy-2,4-dioxopentanoate
CID 88913008
ethoxyethane;2-(2-hydroxyethoxy)ethanol;propan-2-one
CID 146319223
CID 159370772
CID 159370772
diethyl pentanedioate;2-ethoxyethanol
CID 174867931
potassium 2-ethoxy-2-oxoacetate
CID 23678856

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-hydroxyethoxy)-2-oxopropanoate?
The IUPAC name of ethyl 3-(2-hydroxyethoxy)-2-oxopropanoate (CID 139483424) is ethyl 3-(2-hydroxyethoxy)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-hydroxyethoxy)-2-oxopropanoate?
The canonical SMILES for ethyl 3-(2-hydroxyethoxy)-2-oxopropanoate is CCOC(=O)C(=O)COCCO.
What is the InChIKey of ethyl 3-(2-hydroxyethoxy)-2-oxopropanoate?
The InChIKey is IBTXEQPGAWZVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-2-12-7(10)6(9)5-11-4-3-8/h8H,2-5H2,1H3.
What are the key properties of ethyl 3-(2-hydroxyethoxy)-2-oxopropanoate?
ethyl 3-(2-hydroxyethoxy)-2-oxopropanoate has a molecular weight of 176.17 g/mol, XLogP of -0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-hydroxyethoxy)-2-oxopropanoate is sourced from PubChem (CID 139483424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).