2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid

C20H36O7 — CID 171342773

IUPAC2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid
SMILESCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)OC)C(=O)O
InChIInChI=1S/C20H36O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18(22)23)20(26,19(24)25)15-17(21)27-2/h16,26H,3-15H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyUQMWATSIUXARFY-UHFFFAOYSA-N
MW388.50 g/mol
LogP3.77
Rot. Bonds17

About 2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid

2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid (PubChem CID 171342773) has the molecular formula C20H36O7 and a molecular weight of 388.50 g/mol. Its IUPAC name is 2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid
PubChem CID171342773
Molecular FormulaC20H36O7
Molecular Weight388.50 g/mol
Exact Mass388.25
IUPAC Name2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid
SMILESCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)OC)C(=O)O
InChIInChI=1S/C20H36O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18(22)23)20(26,19(24)25)15-17(21)27-2/h16,26H,3-15H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyUQMWATSIUXARFY-UHFFFAOYSA-N
XLogP3.77
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid 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

2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 54574275
2-ethyl-2-hydroxy-3-tridecylbutanedioic acid
CID 151671490
2-hydroxy-2,3-dioctylbutanedioic acid
CID 22376992
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742
2,3-dibutyl-2-hydroxybutanedioic acid
CID 18463835
2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
CID 121387962
2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid
CID 121388031
2-[1-(2,3-dihydroxypropoxy)-1-oxoicosan-2-yl]-2-hydroxybutanedioic acid
CID 87176796
2,2-dichloro-3-tetradecylbutanedioic acid
CID 88834391
2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
CID 121387858
tributyl 2-hydroxynonane-1,2,3-tricarboxylate
CID 155672498
2-octanoyloxytricosane-1,2,3-tricarboxylic acid
CID 88540982

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid?
The IUPAC name of 2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid (CID 171342773) is 2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid.
What is the SMILES notation for 2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid?
The canonical SMILES for 2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid is CCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)OC)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid?
The InChIKey is UQMWATSIUXARFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18(22)23)20(26,19(24)25)15-17(21)27-2/h16,26H,3-15H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid?
2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid has a molecular weight of 388.50 g/mol, XLogP of 3.77, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid is sourced from PubChem (CID 171342773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).