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

C22H44O4 — CID 137323844

IUPAC(2S)-3-[(Z,2R)-2-methoxyoctadec-4-enoxy]propane-1,2-diol
SMILESCCCCCCCCCCCCC/C=C\C[C@H](COC[C@@H](O)CO)OC
InChIInChI=1S/C22H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25-2)20-26-19-21(24)18-23/h15-16,21-24H,3-14,17-20H2,1-2H3/b16-15-/t21-,22+/m0/s1
InChIKeyHAEKESXEMFDAFY-UBUYBAOQSA-N
MW372.59 g/mol
LogP5.02
Rot. Bonds20

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

(2S)-3-[(Z,2R)-2-methoxyoctadec-4-enoxy]propane-1,2-diol (PubChem CID 137323844) has the molecular formula C22H44O4 and a molecular weight of 372.59 g/mol. Its IUPAC name is (2S)-3-[(Z,2R)-2-methoxyoctadec-4-enoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(Z,2R)-2-methoxyoctadec-4-enoxy]propane-1,2-diol
PubChem CID137323844
Molecular FormulaC22H44O4
Molecular Weight372.59 g/mol
Exact Mass372.32
IUPAC Name(2S)-3-[(Z,2R)-2-methoxyoctadec-4-enoxy]propane-1,2-diol
SMILESCCCCCCCCCCCCC/C=C\C[C@H](COC[C@@H](O)CO)OC
InChIInChI=1S/C22H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25-2)20-26-19-21(24)18-23/h15-16,21-24H,3-14,17-20H2,1-2H3/b16-15-/t21-,22+/m0/s1
InChIKeyHAEKESXEMFDAFY-UBUYBAOQSA-N
XLogP5.02
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 55.02
H-Bond Donors ≤ 52
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-methoxyoctadec-4-enoxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[(Z,2R)-2-methoxyoctadec-4-enoxy]propane-1,2-diol (CID 137323844) is (2S)-3-[(Z,2R)-2-methoxyoctadec-4-enoxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(Z,2R)-2-methoxyoctadec-4-enoxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(Z,2R)-2-methoxyoctadec-4-enoxy]propane-1,2-diol is CCCCCCCCCCCCC/C=C\C[C@H](COC[C@@H](O)CO)OC.
What is the InChIKey of (2S)-3-[(Z,2R)-2-methoxyoctadec-4-enoxy]propane-1,2-diol?
The InChIKey is HAEKESXEMFDAFY-UBUYBAOQSA-N. The full InChI is InChI=1S/C22H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25-2)20-26-19-21(24)18-23/h15-16,21-24H,3-14,17-20H2,1-2H3/b16-15-/t21-,22+/m0/s1.
What are the key properties of (2S)-3-[(Z,2R)-2-methoxyoctadec-4-enoxy]propane-1,2-diol?
(2S)-3-[(Z,2R)-2-methoxyoctadec-4-enoxy]propane-1,2-diol has a molecular weight of 372.59 g/mol, XLogP of 5.02, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(Z,2R)-2-methoxyoctadec-4-enoxy]propane-1,2-diol is sourced from PubChem (CID 137323844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).