2-(2-methoxyethyl)-3-methylidene-2-(2-oxobutyl)butanedioic acid

C12H18O6 — CID 22289074

IUPAC2-(2-methoxyethyl)-3-methylidene-2-(2-oxobutyl)butanedioic acid
SMILESC=C(C(=O)O)C(CCOC)(CC(=O)CC)C(=O)O
InChIInChI=1S/C12H18O6/c1-4-9(13)7-12(11(16)17,5-6-18-3)8(2)10(14)15/h2,4-7H2,1,3H3,(H,14,15)(H,16,17)
InChIKeyVKPBFKUKQZYUMK-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.10
Rot. Bonds9

About 2-(2-methoxyethyl)-3-methylidene-2-(2-oxobutyl)butanedioic acid

2-(2-methoxyethyl)-3-methylidene-2-(2-oxobutyl)butanedioic acid (PubChem CID 22289074) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-3-methylidene-2-(2-oxobutyl)butanedioic acid.

Molecular Properties

Compound Name2-(2-methoxyethyl)-3-methylidene-2-(2-oxobutyl)butanedioic acid
PubChem CID22289074
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name2-(2-methoxyethyl)-3-methylidene-2-(2-oxobutyl)butanedioic acid
SMILESC=C(C(=O)O)C(CCOC)(CC(=O)CC)C(=O)O
InChIInChI=1S/C12H18O6/c1-4-9(13)7-12(11(16)17,5-6-18-3)8(2)10(14)15/h2,4-7H2,1,3H3,(H,14,15)(H,16,17)
InChIKeyVKPBFKUKQZYUMK-UHFFFAOYSA-N
XLogP1.10
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-methoxyethyl)-3-methylidene-2-(2-oxobutyl)butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-cyclopentyloxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid
CID 22289132
2,2-bis[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
CID 22289515
2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid
CID 22289026
2-[2-(2-methylprop-2-enoyloxy)ethyl]but-3-ene-1,2,3-tricarboxylic acid
CID 90808547
2-(2-cyclohexyl-2-oxoethyl)-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid
CID 22289247
1,2-dimethoxyethane;pentan-3-one
CID 87877054
2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
CID 22289332
3-methylidene-2,2-bis[2-oxo-2-(2-propoxyethoxy)ethyl]butanedioic acid
CID 22289675
barium(2+);2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanedioic acid;hydride
CID 173360892
2,2-bis(2-bromoethyl)-3-methylidenebutanedioic acid
CID 175446474
2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioate
CID 22289137
2,2-bis[1-(2-methoxyethoxy)-1-oxopropan-2-yl]-3-methylidenebutanedioic acid
CID 22289360

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-3-methylidene-2-(2-oxobutyl)butanedioic acid?
The IUPAC name of 2-(2-methoxyethyl)-3-methylidene-2-(2-oxobutyl)butanedioic acid (CID 22289074) is 2-(2-methoxyethyl)-3-methylidene-2-(2-oxobutyl)butanedioic acid.
What is the SMILES notation for 2-(2-methoxyethyl)-3-methylidene-2-(2-oxobutyl)butanedioic acid?
The canonical SMILES for 2-(2-methoxyethyl)-3-methylidene-2-(2-oxobutyl)butanedioic acid is C=C(C(=O)O)C(CCOC)(CC(=O)CC)C(=O)O.
What is the InChIKey of 2-(2-methoxyethyl)-3-methylidene-2-(2-oxobutyl)butanedioic acid?
The InChIKey is VKPBFKUKQZYUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-4-9(13)7-12(11(16)17,5-6-18-3)8(2)10(14)15/h2,4-7H2,1,3H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2-methoxyethyl)-3-methylidene-2-(2-oxobutyl)butanedioic acid?
2-(2-methoxyethyl)-3-methylidene-2-(2-oxobutyl)butanedioic acid has a molecular weight of 258.27 g/mol, XLogP of 1.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-3-methylidene-2-(2-oxobutyl)butanedioic acid is sourced from PubChem (CID 22289074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).