3-(carboxylatomethyl)-3-hydroxypentanedioate

C7H7O7-3 — CID 3381253

IUPAC3-(carboxylatomethyl)-3-hydroxypentanedioate
SMILESO=C([O-])CC(O)(CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C7H10O7/c8-4(9)1-7(14,2-5(10)11)3-6(12)13/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3
InChIKeyCQOIYSASVHVTBU-UHFFFAOYSA-K
MW203.13 g/mol
LogP-4.86
Rot. Bonds6

About 3-(carboxylatomethyl)-3-hydroxypentanedioate

3-(carboxylatomethyl)-3-hydroxypentanedioate (PubChem CID 3381253) has the molecular formula C7H7O7-3 and a molecular weight of 203.13 g/mol. Its IUPAC name is 3-(carboxylatomethyl)-3-hydroxypentanedioate.

Molecular Properties

Compound Name3-(carboxylatomethyl)-3-hydroxypentanedioate
PubChem CID3381253
Molecular FormulaC7H7O7-3
Molecular Weight203.13 g/mol
Exact Mass203.02
IUPAC Name3-(carboxylatomethyl)-3-hydroxypentanedioate
SMILESO=C([O-])CC(O)(CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C7H10O7/c8-4(9)1-7(14,2-5(10)11)3-6(12)13/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3
InChIKeyCQOIYSASVHVTBU-UHFFFAOYSA-K
XLogP-4.86
TPSA140.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.13
LogP ≤ 5-4.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(carboxylatomethyl)-3-hydroxypentanedioate 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 3-(carboxylatomethyl)-3-hydroxypentanedioate?
The IUPAC name of 3-(carboxylatomethyl)-3-hydroxypentanedioate (CID 3381253) is 3-(carboxylatomethyl)-3-hydroxypentanedioate.
What is the SMILES notation for 3-(carboxylatomethyl)-3-hydroxypentanedioate?
The canonical SMILES for 3-(carboxylatomethyl)-3-hydroxypentanedioate is O=C([O-])CC(O)(CC(=O)[O-])CC(=O)[O-].
What is the InChIKey of 3-(carboxylatomethyl)-3-hydroxypentanedioate?
The InChIKey is CQOIYSASVHVTBU-UHFFFAOYSA-K. The full InChI is InChI=1S/C7H10O7/c8-4(9)1-7(14,2-5(10)11)3-6(12)13/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3.
What are the key properties of 3-(carboxylatomethyl)-3-hydroxypentanedioate?
3-(carboxylatomethyl)-3-hydroxypentanedioate has a molecular weight of 203.13 g/mol, XLogP of -4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxylatomethyl)-3-hydroxypentanedioate is sourced from PubChem (CID 3381253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).