1,1,3-triethoxyhexane

C12H26O3 — CID 7554

IUPAC1,1,3-triethoxyhexane
SMILESCCCC(CC(OCC)OCC)OCC
InChIInChI=1S/C12H26O3/c1-5-9-11(13-6-2)10-12(14-7-3)15-8-4/h11-12H,5-10H2,1-4H3
InChIKeySYPLTTUVUZHTJR-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.98
Rot. Bonds10

About 1,1,3-triethoxyhexane

1,1,3-triethoxyhexane (PubChem CID 7554) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is 1,1,3-triethoxyhexane.

Molecular Properties

Compound Name1,1,3-triethoxyhexane
PubChem CID7554
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Name1,1,3-triethoxyhexane
SMILESCCCC(CC(OCC)OCC)OCC
InChIInChI=1S/C12H26O3/c1-5-9-11(13-6-2)10-12(14-7-3)15-8-4/h11-12H,5-10H2,1-4H3
InChIKeySYPLTTUVUZHTJR-UHFFFAOYSA-N
XLogP2.98
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,3-triethoxyhexane?
The IUPAC name of 1,1,3-triethoxyhexane (CID 7554) is 1,1,3-triethoxyhexane.
What is the SMILES notation for 1,1,3-triethoxyhexane?
The canonical SMILES for 1,1,3-triethoxyhexane is CCCC(CC(OCC)OCC)OCC.
What is the InChIKey of 1,1,3-triethoxyhexane?
The InChIKey is SYPLTTUVUZHTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3/c1-5-9-11(13-6-2)10-12(14-7-3)15-8-4/h11-12H,5-10H2,1-4H3.
What are the key properties of 1,1,3-triethoxyhexane?
1,1,3-triethoxyhexane has a molecular weight of 218.34 g/mol, XLogP of 2.98, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-triethoxyhexane is sourced from PubChem (CID 7554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).