3-[(1E,3E,5E)-octa-1,3,5-trienoxy]propane-1,2-diol

C11H18O3 — CID 15755829

IUPAC3-[(1E,3E,5E)-octa-1,3,5-trienoxy]propane-1,2-diol
SMILESCC/C=C/C=C/C=C/OCC(O)CO
InChIInChI=1S/C11H18O3/c1-2-3-4-5-6-7-8-14-10-11(13)9-12/h3-8,11-13H,2,9-10H2,1H3/b4-3+,6-5+,8-7+
InChIKeyDIVUFFKQRPTNII-ARQDATDDSA-N
MW198.26 g/mol
LogP1.39
Rot. Bonds7

About 3-[(1E,3E,5E)-octa-1,3,5-trienoxy]propane-1,2-diol

3-[(1E,3E,5E)-octa-1,3,5-trienoxy]propane-1,2-diol (PubChem CID 15755829) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-[(1E,3E,5E)-octa-1,3,5-trienoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[(1E,3E,5E)-octa-1,3,5-trienoxy]propane-1,2-diol
PubChem CID15755829
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name3-[(1E,3E,5E)-octa-1,3,5-trienoxy]propane-1,2-diol
SMILESCC/C=C/C=C/C=C/OCC(O)CO
InChIInChI=1S/C11H18O3/c1-2-3-4-5-6-7-8-14-10-11(13)9-12/h3-8,11-13H,2,9-10H2,1H3/b4-3+,6-5+,8-7+
InChIKeyDIVUFFKQRPTNII-ARQDATDDSA-N
XLogP1.39
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E,5E)-octa-1,3,5-trienoxy]propane-1,2-diol?
The IUPAC name of 3-[(1E,3E,5E)-octa-1,3,5-trienoxy]propane-1,2-diol (CID 15755829) is 3-[(1E,3E,5E)-octa-1,3,5-trienoxy]propane-1,2-diol.
What is the SMILES notation for 3-[(1E,3E,5E)-octa-1,3,5-trienoxy]propane-1,2-diol?
The canonical SMILES for 3-[(1E,3E,5E)-octa-1,3,5-trienoxy]propane-1,2-diol is CC/C=C/C=C/C=C/OCC(O)CO.
What is the InChIKey of 3-[(1E,3E,5E)-octa-1,3,5-trienoxy]propane-1,2-diol?
The InChIKey is DIVUFFKQRPTNII-ARQDATDDSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-3-4-5-6-7-8-14-10-11(13)9-12/h3-8,11-13H,2,9-10H2,1H3/b4-3+,6-5+,8-7+.
What are the key properties of 3-[(1E,3E,5E)-octa-1,3,5-trienoxy]propane-1,2-diol?
3-[(1E,3E,5E)-octa-1,3,5-trienoxy]propane-1,2-diol has a molecular weight of 198.26 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E,5E)-octa-1,3,5-trienoxy]propane-1,2-diol is sourced from PubChem (CID 15755829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).