[(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] tridecanoate

C20H38O5 — CID 171121104

IUPAC[(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)O[C@H](C(C)C)[C@@H](O)C(=O)OC
InChIInChI=1S/C20H38O5/c1-5-6-7-8-9-10-11-12-13-14-15-17(21)25-19(16(2)3)18(22)20(23)24-4/h16,18-19,22H,5-15H2,1-4H3/t18-,19-/m1/s1
InChIKeyGGDBPLUALAQSBY-RTBURBONSA-N
MW358.52 g/mol
LogP4.40
Rot. Bonds15

About [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] tridecanoate

[(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] tridecanoate (PubChem CID 171121104) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] tridecanoate.

Molecular Properties

Compound Name[(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] tridecanoate
PubChem CID171121104
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name[(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)O[C@H](C(C)C)[C@@H](O)C(=O)OC
InChIInChI=1S/C20H38O5/c1-5-6-7-8-9-10-11-12-13-14-15-17(21)25-19(16(2)3)18(22)20(23)24-4/h16,18-19,22H,5-15H2,1-4H3/t18-,19-/m1/s1
InChIKeyGGDBPLUALAQSBY-RTBURBONSA-N
XLogP4.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] tridecanoate 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 [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] tridecanoate?
The IUPAC name of [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] tridecanoate (CID 171121104) is [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] tridecanoate.
What is the SMILES notation for [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] tridecanoate?
The canonical SMILES for [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] tridecanoate is CCCCCCCCCCCCC(=O)O[C@H](C(C)C)[C@@H](O)C(=O)OC.
What is the InChIKey of [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] tridecanoate?
The InChIKey is GGDBPLUALAQSBY-RTBURBONSA-N. The full InChI is InChI=1S/C20H38O5/c1-5-6-7-8-9-10-11-12-13-14-15-17(21)25-19(16(2)3)18(22)20(23)24-4/h16,18-19,22H,5-15H2,1-4H3/t18-,19-/m1/s1.
What are the key properties of [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] tridecanoate?
[(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] tridecanoate has a molecular weight of 358.52 g/mol, XLogP of 4.40, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] tridecanoate is sourced from PubChem (CID 171121104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).