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

C17H36O3 — CID 87965581

IUPAC5-[3-(3,3-dimethylpentoxy)propoxy]-3,3-dimethylpentan-1-ol
SMILESCCC(C)(C)CCOCCCOCCC(C)(C)CCO
InChIInChI=1S/C17H36O3/c1-6-16(2,3)9-14-19-12-7-13-20-15-10-17(4,5)8-11-18/h18H,6-15H2,1-5H3
InChIKeyAPEQQWIJABPBEU-UHFFFAOYSA-N
MW288.47 g/mol
LogP4.03
Rot. Bonds13

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

5-[3-(3,3-dimethylpentoxy)propoxy]-3,3-dimethylpentan-1-ol (PubChem CID 87965581) has the molecular formula C17H36O3 and a molecular weight of 288.47 g/mol. Its IUPAC name is 5-[3-(3,3-dimethylpentoxy)propoxy]-3,3-dimethylpentan-1-ol.

Molecular Properties

Compound Name5-[3-(3,3-dimethylpentoxy)propoxy]-3,3-dimethylpentan-1-ol
PubChem CID87965581
Molecular FormulaC17H36O3
Molecular Weight288.47 g/mol
Exact Mass288.27
IUPAC Name5-[3-(3,3-dimethylpentoxy)propoxy]-3,3-dimethylpentan-1-ol
SMILESCCC(C)(C)CCOCCCOCCC(C)(C)CCO
InChIInChI=1S/C17H36O3/c1-6-16(2,3)9-14-19-12-7-13-20-15-10-17(4,5)8-11-18/h18H,6-15H2,1-5H3
InChIKeyAPEQQWIJABPBEU-UHFFFAOYSA-N
XLogP4.03
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
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'}

Analyze 5-[3-(3,3-dimethylpentoxy)propoxy]-3,3-dimethylpentan-1-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 5-[3-(3,3-dimethylpentoxy)propoxy]-3,3-dimethylpentan-1-ol?
The IUPAC name of 5-[3-(3,3-dimethylpentoxy)propoxy]-3,3-dimethylpentan-1-ol (CID 87965581) is 5-[3-(3,3-dimethylpentoxy)propoxy]-3,3-dimethylpentan-1-ol.
What is the SMILES notation for 5-[3-(3,3-dimethylpentoxy)propoxy]-3,3-dimethylpentan-1-ol?
The canonical SMILES for 5-[3-(3,3-dimethylpentoxy)propoxy]-3,3-dimethylpentan-1-ol is CCC(C)(C)CCOCCCOCCC(C)(C)CCO.
What is the InChIKey of 5-[3-(3,3-dimethylpentoxy)propoxy]-3,3-dimethylpentan-1-ol?
The InChIKey is APEQQWIJABPBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O3/c1-6-16(2,3)9-14-19-12-7-13-20-15-10-17(4,5)8-11-18/h18H,6-15H2,1-5H3.
What are the key properties of 5-[3-(3,3-dimethylpentoxy)propoxy]-3,3-dimethylpentan-1-ol?
5-[3-(3,3-dimethylpentoxy)propoxy]-3,3-dimethylpentan-1-ol has a molecular weight of 288.47 g/mol, XLogP of 4.03, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,3-dimethylpentoxy)propoxy]-3,3-dimethylpentan-1-ol is sourced from PubChem (CID 87965581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).