3,3,5-trimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]hexane

C17H36O2 — CID 174888059

IUPAC3,3,5-trimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]hexane
SMILESCC(C)CC(C)(C)CC(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C17H36O2/c1-13(2)11-17(9,10)12-14(18-15(3,4)5)19-16(6,7)8/h13-14H,11-12H2,1-10H3
InChIKeyOZTGCSPIYNRBOL-UHFFFAOYSA-N
MW272.47 g/mol
LogP5.41
Rot. Bonds6

About 3,3,5-trimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]hexane

3,3,5-trimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]hexane (PubChem CID 174888059) has the molecular formula C17H36O2 and a molecular weight of 272.47 g/mol. Its IUPAC name is 3,3,5-trimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]hexane.

Molecular Properties

Compound Name3,3,5-trimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]hexane
PubChem CID174888059
Molecular FormulaC17H36O2
Molecular Weight272.47 g/mol
Exact Mass272.27
IUPAC Name3,3,5-trimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]hexane
SMILESCC(C)CC(C)(C)CC(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C17H36O2/c1-13(2)11-17(9,10)12-14(18-15(3,4)5)19-16(6,7)8/h13-14H,11-12H2,1-10H3
InChIKeyOZTGCSPIYNRBOL-UHFFFAOYSA-N
XLogP5.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.47
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,5-trimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]hexane 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 3,3,5-trimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]hexane?
The IUPAC name of 3,3,5-trimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]hexane (CID 174888059) is 3,3,5-trimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]hexane.
What is the SMILES notation for 3,3,5-trimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]hexane?
The canonical SMILES for 3,3,5-trimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]hexane is CC(C)CC(C)(C)CC(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of 3,3,5-trimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]hexane?
The InChIKey is OZTGCSPIYNRBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O2/c1-13(2)11-17(9,10)12-14(18-15(3,4)5)19-16(6,7)8/h13-14H,11-12H2,1-10H3.
What are the key properties of 3,3,5-trimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]hexane?
3,3,5-trimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]hexane has a molecular weight of 272.47 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]hexane is sourced from PubChem (CID 174888059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).