1,2,6-trimethoxyhexane

C9H20O3 — CID 551374

IUPAC1,2,6-trimethoxyhexane
SMILESCOCCCCC(COC)OC
InChIInChI=1S/C9H20O3/c1-10-7-5-4-6-9(12-3)8-11-2/h9H,4-8H2,1-3H3
InChIKeyPSLCSERJPLPNKR-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.46
Rot. Bonds8

About 1,2,6-trimethoxyhexane

1,2,6-trimethoxyhexane (PubChem CID 551374) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1,2,6-trimethoxyhexane.

Molecular Properties

Compound Name1,2,6-trimethoxyhexane
PubChem CID551374
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name1,2,6-trimethoxyhexane
SMILESCOCCCCC(COC)OC
InChIInChI=1S/C9H20O3/c1-10-7-5-4-6-9(12-3)8-11-2/h9H,4-8H2,1-3H3
InChIKeyPSLCSERJPLPNKR-UHFFFAOYSA-N
XLogP1.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,6-trimethoxyhexane?
The IUPAC name of 1,2,6-trimethoxyhexane (CID 551374) is 1,2,6-trimethoxyhexane.
What is the SMILES notation for 1,2,6-trimethoxyhexane?
The canonical SMILES for 1,2,6-trimethoxyhexane is COCCCCC(COC)OC.
What is the InChIKey of 1,2,6-trimethoxyhexane?
The InChIKey is PSLCSERJPLPNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-10-7-5-4-6-9(12-3)8-11-2/h9H,4-8H2,1-3H3.
What are the key properties of 1,2,6-trimethoxyhexane?
1,2,6-trimethoxyhexane has a molecular weight of 176.26 g/mol, XLogP of 1.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6-trimethoxyhexane is sourced from PubChem (CID 551374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).