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

C26H54O3 — CID 58682911

IUPAC3,5,5-trimethyl-1-[4-[4-(3,5,5-trimethylhexoxy)butoxy]butoxy]hexane
SMILESCC(CCOCCCCOCCCCOCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C26H54O3/c1-23(21-25(3,4)5)13-19-28-17-11-9-15-27-16-10-12-18-29-20-14-24(2)22-26(6,7)8/h23-24H,9-22H2,1-8H3
InChIKeyILPFXHXQILMHTE-UHFFFAOYSA-N
MW414.72 g/mol
LogP7.52
Rot. Bonds18

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

3,5,5-trimethyl-1-[4-[4-(3,5,5-trimethylhexoxy)butoxy]butoxy]hexane (PubChem CID 58682911) has the molecular formula C26H54O3 and a molecular weight of 414.72 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-[4-[4-(3,5,5-trimethylhexoxy)butoxy]butoxy]hexane.

Molecular Properties

Compound Name3,5,5-trimethyl-1-[4-[4-(3,5,5-trimethylhexoxy)butoxy]butoxy]hexane
PubChem CID58682911
Molecular FormulaC26H54O3
Molecular Weight414.72 g/mol
Exact Mass414.41
IUPAC Name3,5,5-trimethyl-1-[4-[4-(3,5,5-trimethylhexoxy)butoxy]butoxy]hexane
SMILESCC(CCOCCCCOCCCCOCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C26H54O3/c1-23(21-25(3,4)5)13-19-28-17-11-9-15-27-16-10-12-18-29-20-14-24(2)22-26(6,7)8/h23-24H,9-22H2,1-8H3
InChIKeyILPFXHXQILMHTE-UHFFFAOYSA-N
XLogP7.52
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.72
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-(3,5,5-trimethylhexoxy)butoxy]butoxy]hexane?
The IUPAC name of 3,5,5-trimethyl-1-[4-[4-(3,5,5-trimethylhexoxy)butoxy]butoxy]hexane (CID 58682911) is 3,5,5-trimethyl-1-[4-[4-(3,5,5-trimethylhexoxy)butoxy]butoxy]hexane.
What is the SMILES notation for 3,5,5-trimethyl-1-[4-[4-(3,5,5-trimethylhexoxy)butoxy]butoxy]hexane?
The canonical SMILES for 3,5,5-trimethyl-1-[4-[4-(3,5,5-trimethylhexoxy)butoxy]butoxy]hexane is CC(CCOCCCCOCCCCOCCC(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-1-[4-[4-(3,5,5-trimethylhexoxy)butoxy]butoxy]hexane?
The InChIKey is ILPFXHXQILMHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O3/c1-23(21-25(3,4)5)13-19-28-17-11-9-15-27-16-10-12-18-29-20-14-24(2)22-26(6,7)8/h23-24H,9-22H2,1-8H3.
What are the key properties of 3,5,5-trimethyl-1-[4-[4-(3,5,5-trimethylhexoxy)butoxy]butoxy]hexane?
3,5,5-trimethyl-1-[4-[4-(3,5,5-trimethylhexoxy)butoxy]butoxy]hexane has a molecular weight of 414.72 g/mol, XLogP of 7.52, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-1-[4-[4-(3,5,5-trimethylhexoxy)butoxy]butoxy]hexane is sourced from PubChem (CID 58682911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).