2,2-diethoxy-3-ethylbutanedioic acid

C10H18O6 — CID 23215393

IUPAC2,2-diethoxy-3-ethylbutanedioic acid
SMILESCCOC(OCC)(C(=O)O)C(CC)C(=O)O
InChIInChI=1S/C10H18O6/c1-4-7(8(11)12)10(9(13)14,15-5-2)16-6-3/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyHFVVSIVBKUQQLL-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.95
Rot. Bonds8

About 2,2-diethoxy-3-ethylbutanedioic acid

2,2-diethoxy-3-ethylbutanedioic acid (PubChem CID 23215393) has the molecular formula C10H18O6 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2,2-diethoxy-3-ethylbutanedioic acid.

Molecular Properties

Compound Name2,2-diethoxy-3-ethylbutanedioic acid
PubChem CID23215393
Molecular FormulaC10H18O6
Molecular Weight234.25 g/mol
Exact Mass234.11
IUPAC Name2,2-diethoxy-3-ethylbutanedioic acid
SMILESCCOC(OCC)(C(=O)O)C(CC)C(=O)O
InChIInChI=1S/C10H18O6/c1-4-7(8(11)12)10(9(13)14,15-5-2)16-6-3/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyHFVVSIVBKUQQLL-UHFFFAOYSA-N
XLogP0.95
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-diethoxy-3-ethylbutanedioic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-3-ethylbutanedioic acid?
The IUPAC name of 2,2-diethoxy-3-ethylbutanedioic acid (CID 23215393) is 2,2-diethoxy-3-ethylbutanedioic acid.
What is the SMILES notation for 2,2-diethoxy-3-ethylbutanedioic acid?
The canonical SMILES for 2,2-diethoxy-3-ethylbutanedioic acid is CCOC(OCC)(C(=O)O)C(CC)C(=O)O.
What is the InChIKey of 2,2-diethoxy-3-ethylbutanedioic acid?
The InChIKey is HFVVSIVBKUQQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6/c1-4-7(8(11)12)10(9(13)14,15-5-2)16-6-3/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2,2-diethoxy-3-ethylbutanedioic acid?
2,2-diethoxy-3-ethylbutanedioic acid has a molecular weight of 234.25 g/mol, XLogP of 0.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-3-ethylbutanedioic acid is sourced from PubChem (CID 23215393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).