(2S)-3-[(Z)-octadec-9-enoxy]propane-1,2-diol

C21H42O3 — CID 53242580

IUPAC(2S)-3-[(Z)-octadec-9-enoxy]propane-1,2-diol
SMILESCCCCCCCC/C=C\CCCCCCCCOC[C@@H](O)CO
InChIInChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3/b10-9-/t21-/m0/s1
InChIKeyNRWMBHYHFFGEEC-YUQDSPFASA-N
MW342.56 g/mol
LogP5.39
Rot. Bonds19

About (2S)-3-[(Z)-octadec-9-enoxy]propane-1,2-diol

(2S)-3-[(Z)-octadec-9-enoxy]propane-1,2-diol (PubChem CID 53242580) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is (2S)-3-[(Z)-octadec-9-enoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(Z)-octadec-9-enoxy]propane-1,2-diol
PubChem CID53242580
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name(2S)-3-[(Z)-octadec-9-enoxy]propane-1,2-diol
SMILESCCCCCCCC/C=C\CCCCCCCCOC[C@@H](O)CO
InChIInChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3/b10-9-/t21-/m0/s1
InChIKeyNRWMBHYHFFGEEC-YUQDSPFASA-N
XLogP5.39
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 ≤ 55.39
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(Z)-octadec-9-enoxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[(Z)-octadec-9-enoxy]propane-1,2-diol (CID 53242580) is (2S)-3-[(Z)-octadec-9-enoxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(Z)-octadec-9-enoxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(Z)-octadec-9-enoxy]propane-1,2-diol is CCCCCCCC/C=C\CCCCCCCCOC[C@@H](O)CO.
What is the InChIKey of (2S)-3-[(Z)-octadec-9-enoxy]propane-1,2-diol?
The InChIKey is NRWMBHYHFFGEEC-YUQDSPFASA-N. The full InChI is InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3/b10-9-/t21-/m0/s1.
What are the key properties of (2S)-3-[(Z)-octadec-9-enoxy]propane-1,2-diol?
(2S)-3-[(Z)-octadec-9-enoxy]propane-1,2-diol has a molecular weight of 342.56 g/mol, XLogP of 5.39, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(Z)-octadec-9-enoxy]propane-1,2-diol is sourced from PubChem (CID 53242580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).