1-O-carboxy 3-O-methyl 2-hydroxypropanedioate

C5H6O7 — CID 88788844

IUPAC1-O-carboxy 3-O-methyl 2-hydroxypropanedioate
SMILESCOC(=O)C(O)C(=O)OC(=O)O
InChIInChI=1S/C5H6O7/c1-11-3(7)2(6)4(8)12-5(9)10/h2,6H,1H3,(H,9,10)
InChIKeyYPHYSPVNTGDNLH-UHFFFAOYSA-N
MW178.10 g/mol
LogP-1.26
Rot. Bonds2

About 1-O-carboxy 3-O-methyl 2-hydroxypropanedioate

1-O-carboxy 3-O-methyl 2-hydroxypropanedioate (PubChem CID 88788844) has the molecular formula C5H6O7 and a molecular weight of 178.10 g/mol. Its IUPAC name is 1-O-carboxy 3-O-methyl 2-hydroxypropanedioate.

Molecular Properties

Compound Name1-O-carboxy 3-O-methyl 2-hydroxypropanedioate
PubChem CID88788844
Molecular FormulaC5H6O7
Molecular Weight178.10 g/mol
Exact Mass178.01
IUPAC Name1-O-carboxy 3-O-methyl 2-hydroxypropanedioate
SMILESCOC(=O)C(O)C(=O)OC(=O)O
InChIInChI=1S/C5H6O7/c1-11-3(7)2(6)4(8)12-5(9)10/h2,6H,1H3,(H,9,10)
InChIKeyYPHYSPVNTGDNLH-UHFFFAOYSA-N
XLogP-1.26
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.10
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-carboxy 3-O-methyl 2-hydroxypropanedioate 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

calcium;carboxy 2-hydroxypropanoate;hydride
CID 174466571
carboxy 2,3-dihydroxybutanoate
CID 168863417
1-O-methyl 3-O-(2-methylprop-2-enyl) 2-hydroxypropanedioate
CID 15370871
(3S)-4-carboxyoxy-3-(methylamino)-4-oxobutanoic acid
CID 168861286
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
methanol;methyl 2-hydroxypropanoate
CID 157321309
methyl (2S)-2-hydroxypropanoate;hydrochloride
CID 88631623
methyl 2-hydroxypropanoate;hydrochloride
CID 87417627
(2S)-2-hydroxypropanoic acid;methyl hydrogen carbonate
CID 158096678
carbonic acid;methyl hydrogen carbonate
CID 175554276
methyl (E)-2-hydroxy-3,5-dimethylhex-3-enoate
CID 11298226
dimethyl (E)-4-hydroxy-3-methylpent-2-enedioate
CID 91747716

Frequently Asked Questions

What is the IUPAC name of 1-O-carboxy 3-O-methyl 2-hydroxypropanedioate?
The IUPAC name of 1-O-carboxy 3-O-methyl 2-hydroxypropanedioate (CID 88788844) is 1-O-carboxy 3-O-methyl 2-hydroxypropanedioate.
What is the SMILES notation for 1-O-carboxy 3-O-methyl 2-hydroxypropanedioate?
The canonical SMILES for 1-O-carboxy 3-O-methyl 2-hydroxypropanedioate is COC(=O)C(O)C(=O)OC(=O)O.
What is the InChIKey of 1-O-carboxy 3-O-methyl 2-hydroxypropanedioate?
The InChIKey is YPHYSPVNTGDNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O7/c1-11-3(7)2(6)4(8)12-5(9)10/h2,6H,1H3,(H,9,10).
What are the key properties of 1-O-carboxy 3-O-methyl 2-hydroxypropanedioate?
1-O-carboxy 3-O-methyl 2-hydroxypropanedioate has a molecular weight of 178.10 g/mol, XLogP of -1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-carboxy 3-O-methyl 2-hydroxypropanedioate is sourced from PubChem (CID 88788844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).