(2R)-3-[(10S)-10-methylheptadec-16-enoxy]propane-1,2-diol

C21H42O3 — CID 56653505

IUPAC(2R)-3-[(10S)-10-methylheptadec-16-enoxy]propane-1,2-diol
SMILESC=CCCCCC[C@@H](C)CCCCCCCCCOC[C@H](O)CO
InChIInChI=1S/C21H42O3/c1-3-4-5-9-12-15-20(2)16-13-10-7-6-8-11-14-17-24-19-21(23)18-22/h3,20-23H,1,4-19H2,2H3/t20-,21-/m1/s1
InChIKeyNQFWMOTVOQAFAY-NHCUHLMSSA-N
MW342.56 g/mol
LogP5.25
Rot. Bonds19

About (2R)-3-[(10S)-10-methylheptadec-16-enoxy]propane-1,2-diol

(2R)-3-[(10S)-10-methylheptadec-16-enoxy]propane-1,2-diol (PubChem CID 56653505) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is (2R)-3-[(10S)-10-methylheptadec-16-enoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[(10S)-10-methylheptadec-16-enoxy]propane-1,2-diol
PubChem CID56653505
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name(2R)-3-[(10S)-10-methylheptadec-16-enoxy]propane-1,2-diol
SMILESC=CCCCCC[C@@H](C)CCCCCCCCCOC[C@H](O)CO
InChIInChI=1S/C21H42O3/c1-3-4-5-9-12-15-20(2)16-13-10-7-6-8-11-14-17-24-19-21(23)18-22/h3,20-23H,1,4-19H2,2H3/t20-,21-/m1/s1
InChIKeyNQFWMOTVOQAFAY-NHCUHLMSSA-N
XLogP5.25
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-3-[(10S)-10-methylheptadec-16-enoxy]propane-1,2-diol 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)-3-[(10S)-10-methylheptadec-16-enoxy]propane-1,2-diol?
The IUPAC name of (2R)-3-[(10S)-10-methylheptadec-16-enoxy]propane-1,2-diol (CID 56653505) is (2R)-3-[(10S)-10-methylheptadec-16-enoxy]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[(10S)-10-methylheptadec-16-enoxy]propane-1,2-diol?
The canonical SMILES for (2R)-3-[(10S)-10-methylheptadec-16-enoxy]propane-1,2-diol is C=CCCCCC[C@@H](C)CCCCCCCCCOC[C@H](O)CO.
What is the InChIKey of (2R)-3-[(10S)-10-methylheptadec-16-enoxy]propane-1,2-diol?
The InChIKey is NQFWMOTVOQAFAY-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H42O3/c1-3-4-5-9-12-15-20(2)16-13-10-7-6-8-11-14-17-24-19-21(23)18-22/h3,20-23H,1,4-19H2,2H3/t20-,21-/m1/s1.
What are the key properties of (2R)-3-[(10S)-10-methylheptadec-16-enoxy]propane-1,2-diol?
(2R)-3-[(10S)-10-methylheptadec-16-enoxy]propane-1,2-diol has a molecular weight of 342.56 g/mol, XLogP of 5.25, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(10S)-10-methylheptadec-16-enoxy]propane-1,2-diol is sourced from PubChem (CID 56653505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).