3-[(E)-octadec-11-enoxy]propane-1,2-diol

C21H42O3 — CID 50987897

IUPAC3-[(E)-octadec-11-enoxy]propane-1,2-diol
SMILESCCCCCC/C=C/CCCCCCCCCCOCC(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/h7-8,21-23H,2-6,9-20H2,1H3/b8-7+
InChIKeyVPYHUTCCGRNLPL-BQYQJAHWSA-N
MW342.56 g/mol
LogP5.39
Rot. Bonds19

About 3-[(E)-octadec-11-enoxy]propane-1,2-diol

3-[(E)-octadec-11-enoxy]propane-1,2-diol (PubChem CID 50987897) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 3-[(E)-octadec-11-enoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[(E)-octadec-11-enoxy]propane-1,2-diol
PubChem CID50987897
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name3-[(E)-octadec-11-enoxy]propane-1,2-diol
SMILESCCCCCC/C=C/CCCCCCCCCCOCC(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/h7-8,21-23H,2-6,9-20H2,1H3/b8-7+
InChIKeyVPYHUTCCGRNLPL-BQYQJAHWSA-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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Related Compounds

(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
CID 101143228
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
3-[(E)-dec-5-enoxy]propane-1,2-diol
CID 101275410
3-[(E)-dec-6-enoxy]propane-1,2-diol
CID 101275411
3-[(10Z,13Z)-octadeca-10,13-dienoxy]propane-1,2-diol
CID 126713587
1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol)
CID 173155242
(Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol)
CID 87482506
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
(2R)-3-[(E)-octadec-2-enoxy]propane-1,2-diol
CID 178047606
(2S)-1-methoxy-3-nonadec-6-enoxypropan-2-ol
CID 91608412

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-octadec-11-enoxy]propane-1,2-diol?
The IUPAC name of 3-[(E)-octadec-11-enoxy]propane-1,2-diol (CID 50987897) is 3-[(E)-octadec-11-enoxy]propane-1,2-diol.
What is the SMILES notation for 3-[(E)-octadec-11-enoxy]propane-1,2-diol?
The canonical SMILES for 3-[(E)-octadec-11-enoxy]propane-1,2-diol is CCCCCC/C=C/CCCCCCCCCCOCC(O)CO.
What is the InChIKey of 3-[(E)-octadec-11-enoxy]propane-1,2-diol?
The InChIKey is VPYHUTCCGRNLPL-BQYQJAHWSA-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/h7-8,21-23H,2-6,9-20H2,1H3/b8-7+.
What are the key properties of 3-[(E)-octadec-11-enoxy]propane-1,2-diol?
3-[(E)-octadec-11-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 3-[(E)-octadec-11-enoxy]propane-1,2-diol is sourced from PubChem (CID 50987897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).