3-[(1E,3E)-hexa-1,3-dienoxy]propane-1,2-diol

C9H16O3 — CID 44593025

IUPAC3-[(1E,3E)-hexa-1,3-dienoxy]propane-1,2-diol
SMILESCC/C=C/C=C/OCC(O)CO
InChIInChI=1S/C9H16O3/c1-2-3-4-5-6-12-8-9(11)7-10/h3-6,9-11H,2,7-8H2,1H3/b4-3+,6-5+
InChIKeyIOWZFEODXQZVRF-VNKDHWASSA-N
MW172.22 g/mol
LogP0.84
Rot. Bonds6

About 3-[(1E,3E)-hexa-1,3-dienoxy]propane-1,2-diol

3-[(1E,3E)-hexa-1,3-dienoxy]propane-1,2-diol (PubChem CID 44593025) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3-[(1E,3E)-hexa-1,3-dienoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[(1E,3E)-hexa-1,3-dienoxy]propane-1,2-diol
PubChem CID44593025
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3-[(1E,3E)-hexa-1,3-dienoxy]propane-1,2-diol
SMILESCC/C=C/C=C/OCC(O)CO
InChIInChI=1S/C9H16O3/c1-2-3-4-5-6-12-8-9(11)7-10/h3-6,9-11H,2,7-8H2,1H3/b4-3+,6-5+
InChIKeyIOWZFEODXQZVRF-VNKDHWASSA-N
XLogP0.84
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.84
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)-hexa-1,3-dienoxy]propane-1,2-diol?
The IUPAC name of 3-[(1E,3E)-hexa-1,3-dienoxy]propane-1,2-diol (CID 44593025) is 3-[(1E,3E)-hexa-1,3-dienoxy]propane-1,2-diol.
What is the SMILES notation for 3-[(1E,3E)-hexa-1,3-dienoxy]propane-1,2-diol?
The canonical SMILES for 3-[(1E,3E)-hexa-1,3-dienoxy]propane-1,2-diol is CC/C=C/C=C/OCC(O)CO.
What is the InChIKey of 3-[(1E,3E)-hexa-1,3-dienoxy]propane-1,2-diol?
The InChIKey is IOWZFEODXQZVRF-VNKDHWASSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-3-4-5-6-12-8-9(11)7-10/h3-6,9-11H,2,7-8H2,1H3/b4-3+,6-5+.
What are the key properties of 3-[(1E,3E)-hexa-1,3-dienoxy]propane-1,2-diol?
3-[(1E,3E)-hexa-1,3-dienoxy]propane-1,2-diol has a molecular weight of 172.22 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E)-hexa-1,3-dienoxy]propane-1,2-diol is sourced from PubChem (CID 44593025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).