(2R)-3-[(Z)-1-hydroxyoctadec-9-enoxy]propane-1,2-diol

C21H42O4 — CID 90657120

IUPAC(2R)-3-[(Z)-1-hydroxyoctadec-9-enoxy]propane-1,2-diol
SMILESCCCCCCCC/C=C\CCCCCCCC(O)OC[C@H](O)CO
InChIInChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20-24H,2-8,11-19H2,1H3/b10-9-/t20-,21?/m1/s1
InChIKeyDJCYOEYAQXIPCV-HLRGCEFASA-N
MW358.56 g/mol
LogP4.71
Rot. Bonds19

About (2R)-3-[(Z)-1-hydroxyoctadec-9-enoxy]propane-1,2-diol

(2R)-3-[(Z)-1-hydroxyoctadec-9-enoxy]propane-1,2-diol (PubChem CID 90657120) has the molecular formula C21H42O4 and a molecular weight of 358.56 g/mol. Its IUPAC name is (2R)-3-[(Z)-1-hydroxyoctadec-9-enoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[(Z)-1-hydroxyoctadec-9-enoxy]propane-1,2-diol
PubChem CID90657120
Molecular FormulaC21H42O4
Molecular Weight358.56 g/mol
Exact Mass358.31
IUPAC Name(2R)-3-[(Z)-1-hydroxyoctadec-9-enoxy]propane-1,2-diol
SMILESCCCCCCCC/C=C\CCCCCCCC(O)OC[C@H](O)CO
InChIInChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20-24H,2-8,11-19H2,1H3/b10-9-/t20-,21?/m1/s1
InChIKeyDJCYOEYAQXIPCV-HLRGCEFASA-N
XLogP4.71
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 ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

octadec-9-ene-1,2-diol
CID 139720566
(Z)-1-(2-sulfanyldecoxy)octadec-9-en-1-ol
CID 176937111
[2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate
CID 58185637
(E)-nonadec-5-ene-1,2-diol
CID 142781627
2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate
CID 90771679
3-[(E)-octadec-11-enoxy]propane-1,2-diol
CID 50987897
(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
CID 101143228
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
(2R)-3-[(E)-octadec-2-enoxy]propane-1,2-diol
CID 178047606
[(2R)-2-hydroxy-3-(1-hydroxyoctadeca-9,12-dienoxy)propyl] dihydrogen phosphate
CID 91252754
hexadecane-1,2-diol;(Z)-octadec-9-en-1-ol
CID 86739633
3-hexadecan-6-yloxypropane-1,2-diol
CID 89303586

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(Z)-1-hydroxyoctadec-9-enoxy]propane-1,2-diol?
The IUPAC name of (2R)-3-[(Z)-1-hydroxyoctadec-9-enoxy]propane-1,2-diol (CID 90657120) is (2R)-3-[(Z)-1-hydroxyoctadec-9-enoxy]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[(Z)-1-hydroxyoctadec-9-enoxy]propane-1,2-diol?
The canonical SMILES for (2R)-3-[(Z)-1-hydroxyoctadec-9-enoxy]propane-1,2-diol is CCCCCCCC/C=C\CCCCCCCC(O)OC[C@H](O)CO.
What is the InChIKey of (2R)-3-[(Z)-1-hydroxyoctadec-9-enoxy]propane-1,2-diol?
The InChIKey is DJCYOEYAQXIPCV-HLRGCEFASA-N. The full InChI is InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20-24H,2-8,11-19H2,1H3/b10-9-/t20-,21?/m1/s1.
What are the key properties of (2R)-3-[(Z)-1-hydroxyoctadec-9-enoxy]propane-1,2-diol?
(2R)-3-[(Z)-1-hydroxyoctadec-9-enoxy]propane-1,2-diol has a molecular weight of 358.56 g/mol, XLogP of 4.71, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(Z)-1-hydroxyoctadec-9-enoxy]propane-1,2-diol is sourced from PubChem (CID 90657120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).