2-(carboxylatomethoxy)butanedioate

C6H5O7-3 — CID 25201360

IUPAC2-(carboxylatomethoxy)butanedioate
SMILESO=C([O-])COC(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
InChIKeyCIOXZGOUEYHNBF-UHFFFAOYSA-K
MW189.10 g/mol
LogP-4.99
Rot. Bonds6

About 2-(carboxylatomethoxy)butanedioate

2-(carboxylatomethoxy)butanedioate (PubChem CID 25201360) has the molecular formula C6H5O7-3 and a molecular weight of 189.10 g/mol. Its IUPAC name is 2-(carboxylatomethoxy)butanedioate.

Molecular Properties

Compound Name2-(carboxylatomethoxy)butanedioate
PubChem CID25201360
Molecular FormulaC6H5O7-3
Molecular Weight189.10 g/mol
Exact Mass189.01
IUPAC Name2-(carboxylatomethoxy)butanedioate
SMILESO=C([O-])COC(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
InChIKeyCIOXZGOUEYHNBF-UHFFFAOYSA-K
XLogP-4.99
TPSA129.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.10
LogP ≤ 5-4.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(carboxylatomethoxy)butanedioate 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-(carboxylatomethoxy)butanedioate?
The IUPAC name of 2-(carboxylatomethoxy)butanedioate (CID 25201360) is 2-(carboxylatomethoxy)butanedioate.
What is the SMILES notation for 2-(carboxylatomethoxy)butanedioate?
The canonical SMILES for 2-(carboxylatomethoxy)butanedioate is O=C([O-])COC(CC(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-(carboxylatomethoxy)butanedioate?
The InChIKey is CIOXZGOUEYHNBF-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3.
What are the key properties of 2-(carboxylatomethoxy)butanedioate?
2-(carboxylatomethoxy)butanedioate has a molecular weight of 189.10 g/mol, XLogP of -4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxylatomethoxy)butanedioate is sourced from PubChem (CID 25201360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).