3,5,5-trimethyl-1-(2-propan-2-yloxyethoxy)hexane

C14H30O2 — CID 138626060

IUPAC3,5,5-trimethyl-1-(2-propan-2-yloxyethoxy)hexane
SMILESCC(CCOCCOC(C)C)CC(C)(C)C
InChIInChI=1S/C14H30O2/c1-12(2)16-10-9-15-8-7-13(3)11-14(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyNSIWIEQJIZXWHB-UHFFFAOYSA-N
MW230.39 g/mol
LogP3.89
Rot. Bonds8

About 3,5,5-trimethyl-1-(2-propan-2-yloxyethoxy)hexane

3,5,5-trimethyl-1-(2-propan-2-yloxyethoxy)hexane (PubChem CID 138626060) has the molecular formula C14H30O2 and a molecular weight of 230.39 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-(2-propan-2-yloxyethoxy)hexane.

Molecular Properties

Compound Name3,5,5-trimethyl-1-(2-propan-2-yloxyethoxy)hexane
PubChem CID138626060
Molecular FormulaC14H30O2
Molecular Weight230.39 g/mol
Exact Mass230.22
IUPAC Name3,5,5-trimethyl-1-(2-propan-2-yloxyethoxy)hexane
SMILESCC(CCOCCOC(C)C)CC(C)(C)C
InChIInChI=1S/C14H30O2/c1-12(2)16-10-9-15-8-7-13(3)11-14(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyNSIWIEQJIZXWHB-UHFFFAOYSA-N
XLogP3.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.39
LogP ≤ 53.89
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 3,5,5-trimethyl-1-(2-propan-2-yloxyethoxy)hexane?
The IUPAC name of 3,5,5-trimethyl-1-(2-propan-2-yloxyethoxy)hexane (CID 138626060) is 3,5,5-trimethyl-1-(2-propan-2-yloxyethoxy)hexane.
What is the SMILES notation for 3,5,5-trimethyl-1-(2-propan-2-yloxyethoxy)hexane?
The canonical SMILES for 3,5,5-trimethyl-1-(2-propan-2-yloxyethoxy)hexane is CC(CCOCCOC(C)C)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-1-(2-propan-2-yloxyethoxy)hexane?
The InChIKey is NSIWIEQJIZXWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O2/c1-12(2)16-10-9-15-8-7-13(3)11-14(4,5)6/h12-13H,7-11H2,1-6H3.
What are the key properties of 3,5,5-trimethyl-1-(2-propan-2-yloxyethoxy)hexane?
3,5,5-trimethyl-1-(2-propan-2-yloxyethoxy)hexane has a molecular weight of 230.39 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-1-(2-propan-2-yloxyethoxy)hexane is sourced from PubChem (CID 138626060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).