1,2,3-trimethoxyhexa-1,3-diene

C9H16O3 — CID 123225618

IUPAC1,2,3-trimethoxyhexa-1,3-diene
SMILESCCC=C(OC)C(=COC)OC
InChIInChI=1S/C9H16O3/c1-5-6-8(11-3)9(12-4)7-10-2/h6-7H,5H2,1-4H3
InChIKeyYILBDCAIZZCNOL-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.06
Rot. Bonds5

About 1,2,3-trimethoxyhexa-1,3-diene

1,2,3-trimethoxyhexa-1,3-diene (PubChem CID 123225618) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1,2,3-trimethoxyhexa-1,3-diene.

Molecular Properties

Compound Name1,2,3-trimethoxyhexa-1,3-diene
PubChem CID123225618
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1,2,3-trimethoxyhexa-1,3-diene
SMILESCCC=C(OC)C(=COC)OC
InChIInChI=1S/C9H16O3/c1-5-6-8(11-3)9(12-4)7-10-2/h6-7H,5H2,1-4H3
InChIKeyYILBDCAIZZCNOL-UHFFFAOYSA-N
XLogP2.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.06
H-Bond Donors ≤ 50
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 1,2,3-trimethoxyhexa-1,3-diene?
The IUPAC name of 1,2,3-trimethoxyhexa-1,3-diene (CID 123225618) is 1,2,3-trimethoxyhexa-1,3-diene.
What is the SMILES notation for 1,2,3-trimethoxyhexa-1,3-diene?
The canonical SMILES for 1,2,3-trimethoxyhexa-1,3-diene is CCC=C(OC)C(=COC)OC.
What is the InChIKey of 1,2,3-trimethoxyhexa-1,3-diene?
The InChIKey is YILBDCAIZZCNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-6-8(11-3)9(12-4)7-10-2/h6-7H,5H2,1-4H3.
What are the key properties of 1,2,3-trimethoxyhexa-1,3-diene?
1,2,3-trimethoxyhexa-1,3-diene has a molecular weight of 172.22 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxyhexa-1,3-diene is sourced from PubChem (CID 123225618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).