8-decoxy-8-methoxy-2,6-dimethyloctan-2-ol

C21H44O3 — CID 3024293

IUPAC8-decoxy-8-methoxy-2,6-dimethyloctan-2-ol
SMILESCCCCCCCCCCOC(CC(C)CCCC(C)(C)O)OC
InChIInChI=1S/C21H44O3/c1-6-7-8-9-10-11-12-13-17-24-20(23-5)18-19(2)15-14-16-21(3,4)22/h19-20,22H,6-18H2,1-5H3
InChIKeyXQLDKYPNLRNPAF-UHFFFAOYSA-N
MW344.58 g/mol
LogP6.08
Rot. Bonds17

About 8-decoxy-8-methoxy-2,6-dimethyloctan-2-ol

8-decoxy-8-methoxy-2,6-dimethyloctan-2-ol (PubChem CID 3024293) has the molecular formula C21H44O3 and a molecular weight of 344.58 g/mol. Its IUPAC name is 8-decoxy-8-methoxy-2,6-dimethyloctan-2-ol.

Molecular Properties

Compound Name8-decoxy-8-methoxy-2,6-dimethyloctan-2-ol
PubChem CID3024293
Molecular FormulaC21H44O3
Molecular Weight344.58 g/mol
Exact Mass344.33
IUPAC Name8-decoxy-8-methoxy-2,6-dimethyloctan-2-ol
SMILESCCCCCCCCCCOC(CC(C)CCCC(C)(C)O)OC
InChIInChI=1S/C21H44O3/c1-6-7-8-9-10-11-12-13-17-24-20(23-5)18-19(2)15-14-16-21(3,4)22/h19-20,22H,6-18H2,1-5H3
InChIKeyXQLDKYPNLRNPAF-UHFFFAOYSA-N
XLogP6.08
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.58
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 8-decoxy-8-methoxy-2,6-dimethyloctan-2-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 8-decoxy-8-methoxy-2,6-dimethyloctan-2-ol?
The IUPAC name of 8-decoxy-8-methoxy-2,6-dimethyloctan-2-ol (CID 3024293) is 8-decoxy-8-methoxy-2,6-dimethyloctan-2-ol.
What is the SMILES notation for 8-decoxy-8-methoxy-2,6-dimethyloctan-2-ol?
The canonical SMILES for 8-decoxy-8-methoxy-2,6-dimethyloctan-2-ol is CCCCCCCCCCOC(CC(C)CCCC(C)(C)O)OC.
What is the InChIKey of 8-decoxy-8-methoxy-2,6-dimethyloctan-2-ol?
The InChIKey is XQLDKYPNLRNPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O3/c1-6-7-8-9-10-11-12-13-17-24-20(23-5)18-19(2)15-14-16-21(3,4)22/h19-20,22H,6-18H2,1-5H3.
What are the key properties of 8-decoxy-8-methoxy-2,6-dimethyloctan-2-ol?
8-decoxy-8-methoxy-2,6-dimethyloctan-2-ol has a molecular weight of 344.58 g/mol, XLogP of 6.08, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-decoxy-8-methoxy-2,6-dimethyloctan-2-ol is sourced from PubChem (CID 3024293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).