4-(2-hydroxyethoxy)-2-methoxycarbonyl-2-methylbutanoic acid

C9H16O6 — CID 114899523

IUPAC4-(2-hydroxyethoxy)-2-methoxycarbonyl-2-methylbutanoic acid
SMILESCOC(=O)C(C)(CCOCCO)C(=O)O
InChIInChI=1S/C9H16O6/c1-9(7(11)12,8(13)14-2)3-5-15-6-4-10/h10H,3-6H2,1-2H3,(H,11,12)
InChIKeyWLPVQNDXBJRLKA-UHFFFAOYSA-N
MW220.22 g/mol
LogP-0.35
Rot. Bonds7

About 4-(2-hydroxyethoxy)-2-methoxycarbonyl-2-methylbutanoic acid

4-(2-hydroxyethoxy)-2-methoxycarbonyl-2-methylbutanoic acid (PubChem CID 114899523) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is 4-(2-hydroxyethoxy)-2-methoxycarbonyl-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(2-hydroxyethoxy)-2-methoxycarbonyl-2-methylbutanoic acid
PubChem CID114899523
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name4-(2-hydroxyethoxy)-2-methoxycarbonyl-2-methylbutanoic acid
SMILESCOC(=O)C(C)(CCOCCO)C(=O)O
InChIInChI=1S/C9H16O6/c1-9(7(11)12,8(13)14-2)3-5-15-6-4-10/h10H,3-6H2,1-2H3,(H,11,12)
InChIKeyWLPVQNDXBJRLKA-UHFFFAOYSA-N
XLogP-0.35
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-hydroxyethoxy)-2-methoxycarbonyl-2-methylbutanoic 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

4-ethoxy-2-methyl-2-(methylcarbamoyl)butanoic acid
CID 114899987
dimethyl 2-cyclopentyl-2-[2-(2-hydroxyethoxy)ethyl]propanedioate
CID 103973148
2-ethyl-4-(2-hydroxyethoxy)-2-methylbutanoic acid
CID 79425713
2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 150035769
13-fluoro-2-methoxycarbonyl-2-methyltridecanoic acid
CID 87187225
acetic acid;2-(2-hydroxyethoxy)ethanol
CID 158067636
2-methoxycarbonyl-2-methylnon-8-enoic acid
CID 107010769
2,2-dimethylpropane-1,3-diol;3-hydroxy-2,2-dimethylpropanoic acid;2-(2-hydroxyethoxy)ethanol
CID 87452046
[1-(2-hydroxyethoxy)-2-methylpropan-2-yl]carbamic acid
CID 87536176
[4-[2-(2-hydroxyethoxy)ethylsulfanyl]-2-methylbutan-2-yl]carbamic acid
CID 123413355
6-methoxy-2-methyl-2-(methylcarbamoyl)hexanoic acid
CID 114900096
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate
CID 154107632

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethoxy)-2-methoxycarbonyl-2-methylbutanoic acid?
The IUPAC name of 4-(2-hydroxyethoxy)-2-methoxycarbonyl-2-methylbutanoic acid (CID 114899523) is 4-(2-hydroxyethoxy)-2-methoxycarbonyl-2-methylbutanoic acid.
What is the SMILES notation for 4-(2-hydroxyethoxy)-2-methoxycarbonyl-2-methylbutanoic acid?
The canonical SMILES for 4-(2-hydroxyethoxy)-2-methoxycarbonyl-2-methylbutanoic acid is COC(=O)C(C)(CCOCCO)C(=O)O.
What is the InChIKey of 4-(2-hydroxyethoxy)-2-methoxycarbonyl-2-methylbutanoic acid?
The InChIKey is WLPVQNDXBJRLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6/c1-9(7(11)12,8(13)14-2)3-5-15-6-4-10/h10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 4-(2-hydroxyethoxy)-2-methoxycarbonyl-2-methylbutanoic acid?
4-(2-hydroxyethoxy)-2-methoxycarbonyl-2-methylbutanoic acid has a molecular weight of 220.22 g/mol, XLogP of -0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethoxy)-2-methoxycarbonyl-2-methylbutanoic acid is sourced from PubChem (CID 114899523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).