(2S)-3-[(Z,2R)-2-hydroxyoctadec-4-enoxy]propane-1,2-diol

C21H42O4 — CID 137323857

IUPAC(2S)-3-[(Z,2R)-2-hydroxyoctadec-4-enoxy]propane-1,2-diol
SMILESCCCCCCCCCCCCC/C=C\C[C@@H](O)COC[C@@H](O)CO
InChIInChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)18-25-19-21(24)17-22/h14-15,20-24H,2-13,16-19H2,1H3/b15-14-/t20-,21+/m1/s1
InChIKeyFFBYHBIYPKYEGR-JIAZRSBUSA-N
MW358.56 g/mol
LogP4.36
Rot. Bonds19

About (2S)-3-[(Z,2R)-2-hydroxyoctadec-4-enoxy]propane-1,2-diol

(2S)-3-[(Z,2R)-2-hydroxyoctadec-4-enoxy]propane-1,2-diol (PubChem CID 137323857) has the molecular formula C21H42O4 and a molecular weight of 358.56 g/mol. Its IUPAC name is (2S)-3-[(Z,2R)-2-hydroxyoctadec-4-enoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(Z,2R)-2-hydroxyoctadec-4-enoxy]propane-1,2-diol
PubChem CID137323857
Molecular FormulaC21H42O4
Molecular Weight358.56 g/mol
Exact Mass358.31
IUPAC Name(2S)-3-[(Z,2R)-2-hydroxyoctadec-4-enoxy]propane-1,2-diol
SMILESCCCCCCCCCCCCC/C=C\C[C@@H](O)COC[C@@H](O)CO
InChIInChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)18-25-19-21(24)17-22/h14-15,20-24H,2-13,16-19H2,1H3/b15-14-/t20-,21+/m1/s1
InChIKeyFFBYHBIYPKYEGR-JIAZRSBUSA-N
XLogP4.36
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.56
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,2R)-2-hydroxyoctadec-4-enoxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[(Z,2R)-2-hydroxyoctadec-4-enoxy]propane-1,2-diol (CID 137323857) is (2S)-3-[(Z,2R)-2-hydroxyoctadec-4-enoxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(Z,2R)-2-hydroxyoctadec-4-enoxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(Z,2R)-2-hydroxyoctadec-4-enoxy]propane-1,2-diol is CCCCCCCCCCCCC/C=C\C[C@@H](O)COC[C@@H](O)CO.
What is the InChIKey of (2S)-3-[(Z,2R)-2-hydroxyoctadec-4-enoxy]propane-1,2-diol?
The InChIKey is FFBYHBIYPKYEGR-JIAZRSBUSA-N. The full InChI is InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)18-25-19-21(24)17-22/h14-15,20-24H,2-13,16-19H2,1H3/b15-14-/t20-,21+/m1/s1.
What are the key properties of (2S)-3-[(Z,2R)-2-hydroxyoctadec-4-enoxy]propane-1,2-diol?
(2S)-3-[(Z,2R)-2-hydroxyoctadec-4-enoxy]propane-1,2-diol has a molecular weight of 358.56 g/mol, XLogP of 4.36, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(Z,2R)-2-hydroxyoctadec-4-enoxy]propane-1,2-diol is sourced from PubChem (CID 137323857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).