2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid

C11H16O6 — CID 23652019

IUPAC2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCCC(=O)OCC)C(=O)O
InChIInChI=1S/C11H16O6/c1-3-17-9(12)6-4-5-8(11(15)16)7(2)10(13)14/h8H,2-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyDFYGVGBRRIMUSH-UHFFFAOYSA-N
MW244.24 g/mol
LogP1.06
Rot. Bonds8

About 2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid

2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid (PubChem CID 23652019) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid
PubChem CID23652019
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCCC(=O)OCC)C(=O)O
InChIInChI=1S/C11H16O6/c1-3-17-9(12)6-4-5-8(11(15)16)7(2)10(13)14/h8H,2-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyDFYGVGBRRIMUSH-UHFFFAOYSA-N
XLogP1.06
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid?
The IUPAC name of 2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid (CID 23652019) is 2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid?
The canonical SMILES for 2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid is C=C(C(=O)O)C(CCCC(=O)OCC)C(=O)O.
What is the InChIKey of 2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid?
The InChIKey is DFYGVGBRRIMUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-3-17-9(12)6-4-5-8(11(15)16)7(2)10(13)14/h8H,2-6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid?
2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid has a molecular weight of 244.24 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid is sourced from PubChem (CID 23652019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).