dimethyl (2R,3S)-2-hydroxy-2-methyl-3-tetradecylbutanedioate

C21H40O5 — CID 11760500

IUPACdimethyl (2R,3S)-2-hydroxy-2-methyl-3-tetradecylbutanedioate
SMILESCCCCCCCCCCCCCC[C@H](C(=O)OC)[C@@](C)(O)C(=O)OC
InChIInChI=1S/C21H40O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(22)25-3)21(2,24)20(23)26-4/h18,24H,5-17H2,1-4H3/t18-,21-/m1/s1
InChIKeyNOVKNKFWUVIOLP-WIYYLYMNSA-N
MW372.55 g/mol
LogP4.79
Rot. Bonds16

About dimethyl (2R,3S)-2-hydroxy-2-methyl-3-tetradecylbutanedioate

dimethyl (2R,3S)-2-hydroxy-2-methyl-3-tetradecylbutanedioate (PubChem CID 11760500) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is dimethyl (2R,3S)-2-hydroxy-2-methyl-3-tetradecylbutanedioate.

Molecular Properties

Compound Namedimethyl (2R,3S)-2-hydroxy-2-methyl-3-tetradecylbutanedioate
PubChem CID11760500
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Namedimethyl (2R,3S)-2-hydroxy-2-methyl-3-tetradecylbutanedioate
SMILESCCCCCCCCCCCCCC[C@H](C(=O)OC)[C@@](C)(O)C(=O)OC
InChIInChI=1S/C21H40O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(22)25-3)21(2,24)20(23)26-4/h18,24H,5-17H2,1-4H3/t18-,21-/m1/s1
InChIKeyNOVKNKFWUVIOLP-WIYYLYMNSA-N
XLogP4.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (2R,3S)-2-hydroxy-2-methyl-3-tetradecylbutanedioate 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 dimethyl (2R,3S)-2-hydroxy-2-methyl-3-tetradecylbutanedioate?
The IUPAC name of dimethyl (2R,3S)-2-hydroxy-2-methyl-3-tetradecylbutanedioate (CID 11760500) is dimethyl (2R,3S)-2-hydroxy-2-methyl-3-tetradecylbutanedioate.
What is the SMILES notation for dimethyl (2R,3S)-2-hydroxy-2-methyl-3-tetradecylbutanedioate?
The canonical SMILES for dimethyl (2R,3S)-2-hydroxy-2-methyl-3-tetradecylbutanedioate is CCCCCCCCCCCCCC[C@H](C(=O)OC)[C@@](C)(O)C(=O)OC.
What is the InChIKey of dimethyl (2R,3S)-2-hydroxy-2-methyl-3-tetradecylbutanedioate?
The InChIKey is NOVKNKFWUVIOLP-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H40O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(22)25-3)21(2,24)20(23)26-4/h18,24H,5-17H2,1-4H3/t18-,21-/m1/s1.
What are the key properties of dimethyl (2R,3S)-2-hydroxy-2-methyl-3-tetradecylbutanedioate?
dimethyl (2R,3S)-2-hydroxy-2-methyl-3-tetradecylbutanedioate has a molecular weight of 372.55 g/mol, XLogP of 4.79, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S)-2-hydroxy-2-methyl-3-tetradecylbutanedioate is sourced from PubChem (CID 11760500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).