1,4,4-triethoxyhexan-3-ol

C12H26O4 — CID 57076831

IUPAC1,4,4-triethoxyhexan-3-ol
SMILESCCOCCC(O)C(CC)(OCC)OCC
InChIInChI=1S/C12H26O4/c1-5-12(15-7-3,16-8-4)11(13)9-10-14-6-2/h11,13H,5-10H2,1-4H3
InChIKeyFJDNLMVAKKYKNC-UHFFFAOYSA-N
MW234.34 g/mol
LogP1.95
Rot. Bonds10

About 1,4,4-triethoxyhexan-3-ol

1,4,4-triethoxyhexan-3-ol (PubChem CID 57076831) has the molecular formula C12H26O4 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1,4,4-triethoxyhexan-3-ol.

Molecular Properties

Compound Name1,4,4-triethoxyhexan-3-ol
PubChem CID57076831
Molecular FormulaC12H26O4
Molecular Weight234.34 g/mol
Exact Mass234.18
IUPAC Name1,4,4-triethoxyhexan-3-ol
SMILESCCOCCC(O)C(CC)(OCC)OCC
InChIInChI=1S/C12H26O4/c1-5-12(15-7-3,16-8-4)11(13)9-10-14-6-2/h11,13H,5-10H2,1-4H3
InChIKeyFJDNLMVAKKYKNC-UHFFFAOYSA-N
XLogP1.95
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,4,4-triethoxyhexan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4,4-triethoxyhexan-3-ol?
The IUPAC name of 1,4,4-triethoxyhexan-3-ol (CID 57076831) is 1,4,4-triethoxyhexan-3-ol.
What is the SMILES notation for 1,4,4-triethoxyhexan-3-ol?
The canonical SMILES for 1,4,4-triethoxyhexan-3-ol is CCOCCC(O)C(CC)(OCC)OCC.
What is the InChIKey of 1,4,4-triethoxyhexan-3-ol?
The InChIKey is FJDNLMVAKKYKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4/c1-5-12(15-7-3,16-8-4)11(13)9-10-14-6-2/h11,13H,5-10H2,1-4H3.
What are the key properties of 1,4,4-triethoxyhexan-3-ol?
1,4,4-triethoxyhexan-3-ol has a molecular weight of 234.34 g/mol, XLogP of 1.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4-triethoxyhexan-3-ol is sourced from PubChem (CID 57076831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).