methyl (2S,3R)-2,3-dihydroxydodecanoate

C13H26O4 — CID 11806949

IUPACmethyl (2S,3R)-2,3-dihydroxydodecanoate
SMILESCCCCCCCCC[C@@H](O)[C@H](O)C(=O)OC
InChIInChI=1S/C13H26O4/c1-3-4-5-6-7-8-9-10-11(14)12(15)13(16)17-2/h11-12,14-15H,3-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyJBCCGTXNWQBFSF-NEPJUHHUSA-N
MW246.35 g/mol
LogP2.02
Rot. Bonds10

About methyl (2S,3R)-2,3-dihydroxydodecanoate

methyl (2S,3R)-2,3-dihydroxydodecanoate (PubChem CID 11806949) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl (2S,3R)-2,3-dihydroxydodecanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2,3-dihydroxydodecanoate
PubChem CID11806949
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Namemethyl (2S,3R)-2,3-dihydroxydodecanoate
SMILESCCCCCCCCC[C@@H](O)[C@H](O)C(=O)OC
InChIInChI=1S/C13H26O4/c1-3-4-5-6-7-8-9-10-11(14)12(15)13(16)17-2/h11-12,14-15H,3-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyJBCCGTXNWQBFSF-NEPJUHHUSA-N
XLogP2.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S,3R)-2,3-dihydroxydodecanoate 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 methyl (2S,3R)-2,3-dihydroxydodecanoate?
The IUPAC name of methyl (2S,3R)-2,3-dihydroxydodecanoate (CID 11806949) is methyl (2S,3R)-2,3-dihydroxydodecanoate.
What is the SMILES notation for methyl (2S,3R)-2,3-dihydroxydodecanoate?
The canonical SMILES for methyl (2S,3R)-2,3-dihydroxydodecanoate is CCCCCCCCC[C@@H](O)[C@H](O)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-2,3-dihydroxydodecanoate?
The InChIKey is JBCCGTXNWQBFSF-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H26O4/c1-3-4-5-6-7-8-9-10-11(14)12(15)13(16)17-2/h11-12,14-15H,3-10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of methyl (2S,3R)-2,3-dihydroxydodecanoate?
methyl (2S,3R)-2,3-dihydroxydodecanoate has a molecular weight of 246.35 g/mol, XLogP of 2.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2,3-dihydroxydodecanoate is sourced from PubChem (CID 11806949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).