2-(1,1-diethoxyethyl)butanedioic acid

C10H18O6 — CID 87606140

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

About 2-(1,1-diethoxyethyl)butanedioic acid

2-(1,1-diethoxyethyl)butanedioic acid (PubChem CID 87606140) has the molecular formula C10H18O6 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-(1,1-diethoxyethyl)butanedioic acid.

Molecular Properties

Compound Name2-(1,1-diethoxyethyl)butanedioic acid
PubChem CID87606140
Molecular FormulaC10H18O6
Molecular Weight234.25 g/mol
Exact Mass234.11
IUPAC Name2-(1,1-diethoxyethyl)butanedioic acid
SMILESCCOC(C)(OCC)C(CC(=O)O)C(=O)O
InChIInChI=1S/C10H18O6/c1-4-15-10(3,16-5-2)7(9(13)14)6-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyYAKWHXGXWUBIKX-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-diethoxyethyl)butanedioic acid?
The IUPAC name of 2-(1,1-diethoxyethyl)butanedioic acid (CID 87606140) is 2-(1,1-diethoxyethyl)butanedioic acid.
What is the SMILES notation for 2-(1,1-diethoxyethyl)butanedioic acid?
The canonical SMILES for 2-(1,1-diethoxyethyl)butanedioic acid is CCOC(C)(OCC)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(1,1-diethoxyethyl)butanedioic acid?
The InChIKey is YAKWHXGXWUBIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6/c1-4-15-10(3,16-5-2)7(9(13)14)6-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-(1,1-diethoxyethyl)butanedioic acid?
2-(1,1-diethoxyethyl)butanedioic 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-(1,1-diethoxyethyl)butanedioic acid is sourced from PubChem (CID 87606140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).