2-but-2-ynoxycarbonyl-4-ethoxy-4-oxobutanoic acid

C11H14O6 — CID 130220032

IUPAC2-but-2-ynoxycarbonyl-4-ethoxy-4-oxobutanoic acid
SMILESCC#CCOC(=O)C(CC(=O)OCC)C(=O)O
InChIInChI=1S/C11H14O6/c1-3-5-6-17-11(15)8(10(13)14)7-9(12)16-4-2/h8H,4,6-7H2,1-2H3,(H,13,14)
InChIKeyXOBBMLIZGYXYSW-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.21
Rot. Bonds6

About 2-but-2-ynoxycarbonyl-4-ethoxy-4-oxobutanoic acid

2-but-2-ynoxycarbonyl-4-ethoxy-4-oxobutanoic acid (PubChem CID 130220032) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-but-2-ynoxycarbonyl-4-ethoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-but-2-ynoxycarbonyl-4-ethoxy-4-oxobutanoic acid
PubChem CID130220032
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name2-but-2-ynoxycarbonyl-4-ethoxy-4-oxobutanoic acid
SMILESCC#CCOC(=O)C(CC(=O)OCC)C(=O)O
InChIInChI=1S/C11H14O6/c1-3-5-6-17-11(15)8(10(13)14)7-9(12)16-4-2/h8H,4,6-7H2,1-2H3,(H,13,14)
InChIKeyXOBBMLIZGYXYSW-UHFFFAOYSA-N
XLogP0.21
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-but-2-ynylpropanedioate
CID 79460235
1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130219828
bis(but-2-ynyl) 2-butylpropanedioate
CID 130210013
2-but-2-ynoxycarbonyl-3-methylbutanoic acid
CID 130219836
diethyl 2-carbamoylbutanedioate
CID 88798137
bis(but-2-ynyl) 2-butan-2-ylpropanedioate
CID 130210137
2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid
CID 101281405
bis(but-2-ynyl) 2,3-bis(trimethylsilyloxy)butanedioate
CID 88550917
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
ethyl (3R)-3-methylpentanoate
CID 7567160
but-2-ynyl 3-oxobutanoate
CID 10241009
diethyl 2-(iodomethyl)propanedioate
CID 71339629

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynoxycarbonyl-4-ethoxy-4-oxobutanoic acid?
The IUPAC name of 2-but-2-ynoxycarbonyl-4-ethoxy-4-oxobutanoic acid (CID 130220032) is 2-but-2-ynoxycarbonyl-4-ethoxy-4-oxobutanoic acid.
What is the SMILES notation for 2-but-2-ynoxycarbonyl-4-ethoxy-4-oxobutanoic acid?
The canonical SMILES for 2-but-2-ynoxycarbonyl-4-ethoxy-4-oxobutanoic acid is CC#CCOC(=O)C(CC(=O)OCC)C(=O)O.
What is the InChIKey of 2-but-2-ynoxycarbonyl-4-ethoxy-4-oxobutanoic acid?
The InChIKey is XOBBMLIZGYXYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6/c1-3-5-6-17-11(15)8(10(13)14)7-9(12)16-4-2/h8H,4,6-7H2,1-2H3,(H,13,14).
What are the key properties of 2-but-2-ynoxycarbonyl-4-ethoxy-4-oxobutanoic acid?
2-but-2-ynoxycarbonyl-4-ethoxy-4-oxobutanoic acid has a molecular weight of 242.23 g/mol, XLogP of 0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynoxycarbonyl-4-ethoxy-4-oxobutanoic acid is sourced from PubChem (CID 130220032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).