2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioate

C13H18O7-2 — CID 22289159

IUPAC2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioate
SMILESC=C(C(=O)[O-])C(CC)(CC(=O)OCCOCC)C(=O)[O-]
InChIInChI=1S/C13H20O7/c1-4-13(12(17)18,9(3)11(15)16)8-10(14)20-7-6-19-5-2/h3-8H2,1-2H3,(H,15,16)(H,17,18)/p-2
InChIKeyQOZJJJHYPIEFLI-UHFFFAOYSA-L
MW286.28 g/mol
LogP-1.59
Rot. Bonds10

About 2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioate

2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioate (PubChem CID 22289159) has the molecular formula C13H18O7-2 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioate.

Molecular Properties

Compound Name2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioate
PubChem CID22289159
Molecular FormulaC13H18O7-2
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioate
SMILESC=C(C(=O)[O-])C(CC)(CC(=O)OCCOCC)C(=O)[O-]
InChIInChI=1S/C13H20O7/c1-4-13(12(17)18,9(3)11(15)16)8-10(14)20-7-6-19-5-2/h3-8H2,1-2H3,(H,15,16)(H,17,18)/p-2
InChIKeyQOZJJJHYPIEFLI-UHFFFAOYSA-L
XLogP-1.59
TPSA115.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-1.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-bis[2-(2-butoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate
CID 22289309
2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioate
CID 22289137
2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid
CID 22289026
2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioate
CID 22289221
3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate
CID 91696123
3-methylidene-2,2-bis[2-oxo-2-(2-propoxyethoxy)ethyl]butanedioic acid
CID 22289675
2-ethoxyethyl 4-amino-3-hydroxy-3-methylbutanoate
CID 66002390
bis[2-(2-ethoxyethoxy)ethyl] propanedioate
CID 164851647
2-[2-(2-ethoxyethoxy)ethoxy]ethyl carbonate
CID 131718681
2-cyclohexyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate
CID 22289502
2-ethoxyethyl 2-fluoroacetate
CID 88537895
2-ethoxyethyl propanoate;2-methoxyethyl propanoate
CID 87828921

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioate?
The IUPAC name of 2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioate (CID 22289159) is 2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioate.
What is the SMILES notation for 2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioate?
The canonical SMILES for 2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioate is C=C(C(=O)[O-])C(CC)(CC(=O)OCCOCC)C(=O)[O-].
What is the InChIKey of 2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioate?
The InChIKey is QOZJJJHYPIEFLI-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H20O7/c1-4-13(12(17)18,9(3)11(15)16)8-10(14)20-7-6-19-5-2/h3-8H2,1-2H3,(H,15,16)(H,17,18)/p-2.
What are the key properties of 2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioate?
2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioate has a molecular weight of 286.28 g/mol, XLogP of -1.59, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioate is sourced from PubChem (CID 22289159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).