5-[3-(4,4-dimethylpentoxy)propoxy]-2,2-dimethylpentan-1-ol

C17H36O3 — CID 87965003

IUPAC5-[3-(4,4-dimethylpentoxy)propoxy]-2,2-dimethylpentan-1-ol
SMILESCC(C)(C)CCCOCCCOCCCC(C)(C)CO
InChIInChI=1S/C17H36O3/c1-16(2,3)9-6-11-19-13-8-14-20-12-7-10-17(4,5)15-18/h18H,6-15H2,1-5H3
InChIKeyXXHIJDXDQIYFFV-UHFFFAOYSA-N
MW288.47 g/mol
LogP4.03
Rot. Bonds12

About 5-[3-(4,4-dimethylpentoxy)propoxy]-2,2-dimethylpentan-1-ol

5-[3-(4,4-dimethylpentoxy)propoxy]-2,2-dimethylpentan-1-ol (PubChem CID 87965003) has the molecular formula C17H36O3 and a molecular weight of 288.47 g/mol. Its IUPAC name is 5-[3-(4,4-dimethylpentoxy)propoxy]-2,2-dimethylpentan-1-ol.

Molecular Properties

Compound Name5-[3-(4,4-dimethylpentoxy)propoxy]-2,2-dimethylpentan-1-ol
PubChem CID87965003
Molecular FormulaC17H36O3
Molecular Weight288.47 g/mol
Exact Mass288.27
IUPAC Name5-[3-(4,4-dimethylpentoxy)propoxy]-2,2-dimethylpentan-1-ol
SMILESCC(C)(C)CCCOCCCOCCCC(C)(C)CO
InChIInChI=1S/C17H36O3/c1-16(2,3)9-6-11-19-13-8-14-20-12-7-10-17(4,5)15-18/h18H,6-15H2,1-5H3
InChIKeyXXHIJDXDQIYFFV-UHFFFAOYSA-N
XLogP4.03
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
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 5-[3-(4,4-dimethylpentoxy)propoxy]-2,2-dimethylpentan-1-ol?
The IUPAC name of 5-[3-(4,4-dimethylpentoxy)propoxy]-2,2-dimethylpentan-1-ol (CID 87965003) is 5-[3-(4,4-dimethylpentoxy)propoxy]-2,2-dimethylpentan-1-ol.
What is the SMILES notation for 5-[3-(4,4-dimethylpentoxy)propoxy]-2,2-dimethylpentan-1-ol?
The canonical SMILES for 5-[3-(4,4-dimethylpentoxy)propoxy]-2,2-dimethylpentan-1-ol is CC(C)(C)CCCOCCCOCCCC(C)(C)CO.
What is the InChIKey of 5-[3-(4,4-dimethylpentoxy)propoxy]-2,2-dimethylpentan-1-ol?
The InChIKey is XXHIJDXDQIYFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O3/c1-16(2,3)9-6-11-19-13-8-14-20-12-7-10-17(4,5)15-18/h18H,6-15H2,1-5H3.
What are the key properties of 5-[3-(4,4-dimethylpentoxy)propoxy]-2,2-dimethylpentan-1-ol?
5-[3-(4,4-dimethylpentoxy)propoxy]-2,2-dimethylpentan-1-ol has a molecular weight of 288.47 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4,4-dimethylpentoxy)propoxy]-2,2-dimethylpentan-1-ol is sourced from PubChem (CID 87965003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).