[(1E,3E)-3-(trimethoxymethyl)hexa-1,3,5-trienoxy]benzene

C16H20O4 — CID 126606920

IUPAC[(1E,3E)-3-(trimethoxymethyl)hexa-1,3,5-trienoxy]benzene
SMILESC=C/C=C(\C=C\Oc1ccccc1)C(OC)(OC)OC
InChIInChI=1S/C16H20O4/c1-5-9-14(16(17-2,18-3)19-4)12-13-20-15-10-7-6-8-11-15/h5-13H,1H2,2-4H3/b13-12+,14-9+
InChIKeyHEKLJKLAYVYCSR-WIVVVKQNSA-N
MW276.33 g/mol
LogP3.28
Rot. Bonds8

About [(1E,3E)-3-(trimethoxymethyl)hexa-1,3,5-trienoxy]benzene

[(1E,3E)-3-(trimethoxymethyl)hexa-1,3,5-trienoxy]benzene (PubChem CID 126606920) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is [(1E,3E)-3-(trimethoxymethyl)hexa-1,3,5-trienoxy]benzene.

Molecular Properties

Compound Name[(1E,3E)-3-(trimethoxymethyl)hexa-1,3,5-trienoxy]benzene
PubChem CID126606920
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name[(1E,3E)-3-(trimethoxymethyl)hexa-1,3,5-trienoxy]benzene
SMILESC=C/C=C(\C=C\Oc1ccccc1)C(OC)(OC)OC
InChIInChI=1S/C16H20O4/c1-5-9-14(16(17-2,18-3)19-4)12-13-20-15-10-7-6-8-11-15/h5-13H,1H2,2-4H3/b13-12+,14-9+
InChIKeyHEKLJKLAYVYCSR-WIVVVKQNSA-N
XLogP3.28
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-3-(trimethoxymethyl)hexa-1,3,5-trienoxy]benzene?
The IUPAC name of [(1E,3E)-3-(trimethoxymethyl)hexa-1,3,5-trienoxy]benzene (CID 126606920) is [(1E,3E)-3-(trimethoxymethyl)hexa-1,3,5-trienoxy]benzene.
What is the SMILES notation for [(1E,3E)-3-(trimethoxymethyl)hexa-1,3,5-trienoxy]benzene?
The canonical SMILES for [(1E,3E)-3-(trimethoxymethyl)hexa-1,3,5-trienoxy]benzene is C=C/C=C(\C=C\Oc1ccccc1)C(OC)(OC)OC.
What is the InChIKey of [(1E,3E)-3-(trimethoxymethyl)hexa-1,3,5-trienoxy]benzene?
The InChIKey is HEKLJKLAYVYCSR-WIVVVKQNSA-N. The full InChI is InChI=1S/C16H20O4/c1-5-9-14(16(17-2,18-3)19-4)12-13-20-15-10-7-6-8-11-15/h5-13H,1H2,2-4H3/b13-12+,14-9+.
What are the key properties of [(1E,3E)-3-(trimethoxymethyl)hexa-1,3,5-trienoxy]benzene?
[(1E,3E)-3-(trimethoxymethyl)hexa-1,3,5-trienoxy]benzene has a molecular weight of 276.33 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-3-(trimethoxymethyl)hexa-1,3,5-trienoxy]benzene is sourced from PubChem (CID 126606920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).