1-O-ethyl 4-O-(1-hydroxyethyl) 2-ethylbutanedioate

C10H18O5 — CID 87656388

IUPAC1-O-ethyl 4-O-(1-hydroxyethyl) 2-ethylbutanedioate
SMILESCCOC(=O)C(CC)CC(=O)OC(C)O
InChIInChI=1S/C10H18O5/c1-4-8(10(13)14-5-2)6-9(12)15-7(3)11/h7-8,11H,4-6H2,1-3H3
InChIKeyZMJIPLUVWKDWTM-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.85
Rot. Bonds6

About 1-O-ethyl 4-O-(1-hydroxyethyl) 2-ethylbutanedioate

1-O-ethyl 4-O-(1-hydroxyethyl) 2-ethylbutanedioate (PubChem CID 87656388) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(1-hydroxyethyl) 2-ethylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(1-hydroxyethyl) 2-ethylbutanedioate
PubChem CID87656388
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name1-O-ethyl 4-O-(1-hydroxyethyl) 2-ethylbutanedioate
SMILESCCOC(=O)C(CC)CC(=O)OC(C)O
InChIInChI=1S/C10H18O5/c1-4-8(10(13)14-5-2)6-9(12)15-7(3)11/h7-8,11H,4-6H2,1-3H3
InChIKeyZMJIPLUVWKDWTM-UHFFFAOYSA-N
XLogP0.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.85
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-O-ethyl 4-O-(1-hydroxyethyl) 2-ethylbutanedioate 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

tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
ethyl 2-ethylbutanoate;λ2-stannane
CID 175348208
diethyl (2S)-2-(2-methylpropyl)butanedioate
CID 102063986
sodium;ethyl 2-ethylbutanoate;hydride
CID 174848178
1-hydroxyethyl 2-ethylhexanoate
CID 22112693
(1-ethoxy-1-oxopropan-2-yl) 2-ethylbutanoate
CID 88565350
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
dihexyl 2-ethylbutanedioate
CID 138539583
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
diethyl 2-hydroxybutanedioate;diethyl propanedioate
CID 174923020
ethyl 3-ethyl-4,5-dioxopentanoate
CID 166091385
bis(2-fluoroethyl) 2-ethylbutanedioate
CID 20768695

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(1-hydroxyethyl) 2-ethylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-(1-hydroxyethyl) 2-ethylbutanedioate (CID 87656388) is 1-O-ethyl 4-O-(1-hydroxyethyl) 2-ethylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(1-hydroxyethyl) 2-ethylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-(1-hydroxyethyl) 2-ethylbutanedioate is CCOC(=O)C(CC)CC(=O)OC(C)O.
What is the InChIKey of 1-O-ethyl 4-O-(1-hydroxyethyl) 2-ethylbutanedioate?
The InChIKey is ZMJIPLUVWKDWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-4-8(10(13)14-5-2)6-9(12)15-7(3)11/h7-8,11H,4-6H2,1-3H3.
What are the key properties of 1-O-ethyl 4-O-(1-hydroxyethyl) 2-ethylbutanedioate?
1-O-ethyl 4-O-(1-hydroxyethyl) 2-ethylbutanedioate has a molecular weight of 218.25 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(1-hydroxyethyl) 2-ethylbutanedioate is sourced from PubChem (CID 87656388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).