3,5,5-trimethyl-1-[4-(3,5,5-trimethylhexoxy)butoxy]hexane

C22H46O2 — CID 59343027

IUPAC3,5,5-trimethyl-1-[4-(3,5,5-trimethylhexoxy)butoxy]hexane
SMILESCC(CCOCCCCOCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C22H46O2/c1-19(17-21(3,4)5)11-15-23-13-9-10-14-24-16-12-20(2)18-22(6,7)8/h19-20H,9-18H2,1-8H3
InChIKeyANLZAWZQNDFTGN-UHFFFAOYSA-N
MW342.61 g/mol
LogP6.72
Rot. Bonds13

About 3,5,5-trimethyl-1-[4-(3,5,5-trimethylhexoxy)butoxy]hexane

3,5,5-trimethyl-1-[4-(3,5,5-trimethylhexoxy)butoxy]hexane (PubChem CID 59343027) has the molecular formula C22H46O2 and a molecular weight of 342.61 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-[4-(3,5,5-trimethylhexoxy)butoxy]hexane.

Molecular Properties

Compound Name3,5,5-trimethyl-1-[4-(3,5,5-trimethylhexoxy)butoxy]hexane
PubChem CID59343027
Molecular FormulaC22H46O2
Molecular Weight342.61 g/mol
Exact Mass342.35
IUPAC Name3,5,5-trimethyl-1-[4-(3,5,5-trimethylhexoxy)butoxy]hexane
SMILESCC(CCOCCCCOCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C22H46O2/c1-19(17-21(3,4)5)11-15-23-13-9-10-14-24-16-12-20(2)18-22(6,7)8/h19-20H,9-18H2,1-8H3
InChIKeyANLZAWZQNDFTGN-UHFFFAOYSA-N
XLogP6.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.61
LogP ≤ 56.72
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-[4-(3,5,5-trimethylhexoxy)butoxy]hexane?
The IUPAC name of 3,5,5-trimethyl-1-[4-(3,5,5-trimethylhexoxy)butoxy]hexane (CID 59343027) is 3,5,5-trimethyl-1-[4-(3,5,5-trimethylhexoxy)butoxy]hexane.
What is the SMILES notation for 3,5,5-trimethyl-1-[4-(3,5,5-trimethylhexoxy)butoxy]hexane?
The canonical SMILES for 3,5,5-trimethyl-1-[4-(3,5,5-trimethylhexoxy)butoxy]hexane is CC(CCOCCCCOCCC(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-1-[4-(3,5,5-trimethylhexoxy)butoxy]hexane?
The InChIKey is ANLZAWZQNDFTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O2/c1-19(17-21(3,4)5)11-15-23-13-9-10-14-24-16-12-20(2)18-22(6,7)8/h19-20H,9-18H2,1-8H3.
What are the key properties of 3,5,5-trimethyl-1-[4-(3,5,5-trimethylhexoxy)butoxy]hexane?
3,5,5-trimethyl-1-[4-(3,5,5-trimethylhexoxy)butoxy]hexane has a molecular weight of 342.61 g/mol, XLogP of 6.72, 13 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-[4-(3,5,5-trimethylhexoxy)butoxy]hexane is sourced from PubChem (CID 59343027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).