1-ethoxyethyl 3-hydroxy-2-methoxybutanoate

C9H18O5 — CID 57012603

IUPAC1-ethoxyethyl 3-hydroxy-2-methoxybutanoate
SMILESCCOC(C)OC(=O)C(OC)C(C)O
InChIInChI=1S/C9H18O5/c1-5-13-7(3)14-9(11)8(12-4)6(2)10/h6-8,10H,5H2,1-4H3
InChIKeyFTZQFIAGFBVIPU-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.31
Rot. Bonds6

About 1-ethoxyethyl 3-hydroxy-2-methoxybutanoate

1-ethoxyethyl 3-hydroxy-2-methoxybutanoate (PubChem CID 57012603) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-ethoxyethyl 3-hydroxy-2-methoxybutanoate.

Molecular Properties

Compound Name1-ethoxyethyl 3-hydroxy-2-methoxybutanoate
PubChem CID57012603
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name1-ethoxyethyl 3-hydroxy-2-methoxybutanoate
SMILESCCOC(C)OC(=O)C(OC)C(C)O
InChIInChI=1S/C9H18O5/c1-5-13-7(3)14-9(11)8(12-4)6(2)10/h6-8,10H,5H2,1-4H3
InChIKeyFTZQFIAGFBVIPU-UHFFFAOYSA-N
XLogP0.31
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-ethoxyethyl 3-hydroxy-2-methoxybutanoate 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

2,2,5-Trimethyl-1,3-dioxolane-4-carboxylic acid
CID 315257
Methyl (4r,5s)-5-hydroxymethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11830206
Ethyl 2,3,3-triethoxypropanoate
CID 85871046
ethyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 11063533
2-(3-Hydroxybutanoyloxy)propanoic acid
CID 54343942
Triglyceride tributyrate
CID 155701938
(2-Fluoro-3-hydroxy-1,3-dimethoxypentyl) 2-ethoxy-2-fluoro-3-hydroxypropanoate
CID 175973368
2-t-Butyl-5-methyl-[1,3]dioxolane-4-carboxylic acid
CID 582907
ethyl (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 11805812
Methyl 5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 13195893
Ethyl (2,2-dimethyl-1,3-dioxolan-4-yl)(hydroxy)acetate
CID 14056384
2-Propyl-1,3-dioxolane-4,5-dicarboxylic acid
CID 70427672

Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 3-hydroxy-2-methoxybutanoate?
The IUPAC name of 1-ethoxyethyl 3-hydroxy-2-methoxybutanoate (CID 57012603) is 1-ethoxyethyl 3-hydroxy-2-methoxybutanoate.
What is the SMILES notation for 1-ethoxyethyl 3-hydroxy-2-methoxybutanoate?
The canonical SMILES for 1-ethoxyethyl 3-hydroxy-2-methoxybutanoate is CCOC(C)OC(=O)C(OC)C(C)O.
What is the InChIKey of 1-ethoxyethyl 3-hydroxy-2-methoxybutanoate?
The InChIKey is FTZQFIAGFBVIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5/c1-5-13-7(3)14-9(11)8(12-4)6(2)10/h6-8,10H,5H2,1-4H3.
What are the key properties of 1-ethoxyethyl 3-hydroxy-2-methoxybutanoate?
1-ethoxyethyl 3-hydroxy-2-methoxybutanoate has a molecular weight of 206.24 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 3-hydroxy-2-methoxybutanoate is sourced from PubChem (CID 57012603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).