3,3,4-trimethyl-4-[2-(3,4,4-trimethylhexan-3-yloxy)ethoxy]hexane

C20H42O2 — CID 89206896

IUPAC3,3,4-trimethyl-4-[2-(3,4,4-trimethylhexan-3-yloxy)ethoxy]hexane
SMILESCCC(C)(C)C(C)(CC)OCCOC(C)(CC)C(C)(C)CC
InChIInChI=1S/C20H42O2/c1-11-17(5,6)19(9,13-3)21-15-16-22-20(10,14-4)18(7,8)12-2/h11-16H2,1-10H3
InChIKeyCYKFOWBLVJFDPM-UHFFFAOYSA-N
MW314.55 g/mol
LogP6.23
Rot. Bonds11

About 3,3,4-trimethyl-4-[2-(3,4,4-trimethylhexan-3-yloxy)ethoxy]hexane

3,3,4-trimethyl-4-[2-(3,4,4-trimethylhexan-3-yloxy)ethoxy]hexane (PubChem CID 89206896) has the molecular formula C20H42O2 and a molecular weight of 314.55 g/mol. Its IUPAC name is 3,3,4-trimethyl-4-[2-(3,4,4-trimethylhexan-3-yloxy)ethoxy]hexane.

Molecular Properties

Compound Name3,3,4-trimethyl-4-[2-(3,4,4-trimethylhexan-3-yloxy)ethoxy]hexane
PubChem CID89206896
Molecular FormulaC20H42O2
Molecular Weight314.55 g/mol
Exact Mass314.32
IUPAC Name3,3,4-trimethyl-4-[2-(3,4,4-trimethylhexan-3-yloxy)ethoxy]hexane
SMILESCCC(C)(C)C(C)(CC)OCCOC(C)(CC)C(C)(C)CC
InChIInChI=1S/C20H42O2/c1-11-17(5,6)19(9,13-3)21-15-16-22-20(10,14-4)18(7,8)12-2/h11-16H2,1-10H3
InChIKeyCYKFOWBLVJFDPM-UHFFFAOYSA-N
XLogP6.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.55
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,3,4-trimethyl-4-[2-(3,4,4-trimethylhexan-3-yloxy)ethoxy]hexane?
The IUPAC name of 3,3,4-trimethyl-4-[2-(3,4,4-trimethylhexan-3-yloxy)ethoxy]hexane (CID 89206896) is 3,3,4-trimethyl-4-[2-(3,4,4-trimethylhexan-3-yloxy)ethoxy]hexane.
What is the SMILES notation for 3,3,4-trimethyl-4-[2-(3,4,4-trimethylhexan-3-yloxy)ethoxy]hexane?
The canonical SMILES for 3,3,4-trimethyl-4-[2-(3,4,4-trimethylhexan-3-yloxy)ethoxy]hexane is CCC(C)(C)C(C)(CC)OCCOC(C)(CC)C(C)(C)CC.
What is the InChIKey of 3,3,4-trimethyl-4-[2-(3,4,4-trimethylhexan-3-yloxy)ethoxy]hexane?
The InChIKey is CYKFOWBLVJFDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O2/c1-11-17(5,6)19(9,13-3)21-15-16-22-20(10,14-4)18(7,8)12-2/h11-16H2,1-10H3.
What are the key properties of 3,3,4-trimethyl-4-[2-(3,4,4-trimethylhexan-3-yloxy)ethoxy]hexane?
3,3,4-trimethyl-4-[2-(3,4,4-trimethylhexan-3-yloxy)ethoxy]hexane has a molecular weight of 314.55 g/mol, XLogP of 6.23, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trimethyl-4-[2-(3,4,4-trimethylhexan-3-yloxy)ethoxy]hexane is sourced from PubChem (CID 89206896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).