2-[1,3-di(propan-2-yloxy)propan-2-yloxy]-1-methoxy-4,4-dimethylpentan-2-ol

C17H36O5 — CID 121265086

IUPAC2-[1,3-di(propan-2-yloxy)propan-2-yloxy]-1-methoxy-4,4-dimethylpentan-2-ol
SMILESCOCC(O)(CC(C)(C)C)OC(COC(C)C)COC(C)C
InChIInChI=1S/C17H36O5/c1-13(2)20-9-15(10-21-14(3)4)22-17(18,12-19-8)11-16(5,6)7/h13-15,18H,9-12H2,1-8H3
InChIKeyQKNISBSSVITIBH-UHFFFAOYSA-N
MW320.47 g/mol
LogP2.99
Rot. Bonds11

About 2-[1,3-di(propan-2-yloxy)propan-2-yloxy]-1-methoxy-4,4-dimethylpentan-2-ol

2-[1,3-di(propan-2-yloxy)propan-2-yloxy]-1-methoxy-4,4-dimethylpentan-2-ol (PubChem CID 121265086) has the molecular formula C17H36O5 and a molecular weight of 320.47 g/mol. Its IUPAC name is 2-[1,3-di(propan-2-yloxy)propan-2-yloxy]-1-methoxy-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name2-[1,3-di(propan-2-yloxy)propan-2-yloxy]-1-methoxy-4,4-dimethylpentan-2-ol
PubChem CID121265086
Molecular FormulaC17H36O5
Molecular Weight320.47 g/mol
Exact Mass320.26
IUPAC Name2-[1,3-di(propan-2-yloxy)propan-2-yloxy]-1-methoxy-4,4-dimethylpentan-2-ol
SMILESCOCC(O)(CC(C)(C)C)OC(COC(C)C)COC(C)C
InChIInChI=1S/C17H36O5/c1-13(2)20-9-15(10-21-14(3)4)22-17(18,12-19-8)11-16(5,6)7/h13-15,18H,9-12H2,1-8H3
InChIKeyQKNISBSSVITIBH-UHFFFAOYSA-N
XLogP2.99
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1,3-di(propan-2-yloxy)propan-2-yloxy]-1-methoxy-4,4-dimethylpentan-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 2-[1,3-di(propan-2-yloxy)propan-2-yloxy]-1-methoxy-4,4-dimethylpentan-2-ol?
The IUPAC name of 2-[1,3-di(propan-2-yloxy)propan-2-yloxy]-1-methoxy-4,4-dimethylpentan-2-ol (CID 121265086) is 2-[1,3-di(propan-2-yloxy)propan-2-yloxy]-1-methoxy-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 2-[1,3-di(propan-2-yloxy)propan-2-yloxy]-1-methoxy-4,4-dimethylpentan-2-ol?
The canonical SMILES for 2-[1,3-di(propan-2-yloxy)propan-2-yloxy]-1-methoxy-4,4-dimethylpentan-2-ol is COCC(O)(CC(C)(C)C)OC(COC(C)C)COC(C)C.
What is the InChIKey of 2-[1,3-di(propan-2-yloxy)propan-2-yloxy]-1-methoxy-4,4-dimethylpentan-2-ol?
The InChIKey is QKNISBSSVITIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O5/c1-13(2)20-9-15(10-21-14(3)4)22-17(18,12-19-8)11-16(5,6)7/h13-15,18H,9-12H2,1-8H3.
What are the key properties of 2-[1,3-di(propan-2-yloxy)propan-2-yloxy]-1-methoxy-4,4-dimethylpentan-2-ol?
2-[1,3-di(propan-2-yloxy)propan-2-yloxy]-1-methoxy-4,4-dimethylpentan-2-ol has a molecular weight of 320.47 g/mol, XLogP of 2.99, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-di(propan-2-yloxy)propan-2-yloxy]-1-methoxy-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 121265086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).