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

C27H56O4 — CID 58682902

IUPAC3,5,5-trimethyl-1-[3-[3-[3-(3,5,5-trimethylhexoxy)propoxy]propoxy]propoxy]hexane
SMILESCC(CCOCCCOCCCOCCCOCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C27H56O4/c1-24(22-26(3,4)5)12-20-30-18-10-16-28-14-9-15-29-17-11-19-31-21-13-25(2)23-27(6,7)8/h24-25H,9-23H2,1-8H3
InChIKeyAMWSHWPPSXIDDW-UHFFFAOYSA-N
MW444.74 g/mol
LogP7.15
Rot. Bonds20

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

3,5,5-trimethyl-1-[3-[3-[3-(3,5,5-trimethylhexoxy)propoxy]propoxy]propoxy]hexane (PubChem CID 58682902) has the molecular formula C27H56O4 and a molecular weight of 444.74 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-[3-[3-[3-(3,5,5-trimethylhexoxy)propoxy]propoxy]propoxy]hexane.

Molecular Properties

Compound Name3,5,5-trimethyl-1-[3-[3-[3-(3,5,5-trimethylhexoxy)propoxy]propoxy]propoxy]hexane
PubChem CID58682902
Molecular FormulaC27H56O4
Molecular Weight444.74 g/mol
Exact Mass444.42
IUPAC Name3,5,5-trimethyl-1-[3-[3-[3-(3,5,5-trimethylhexoxy)propoxy]propoxy]propoxy]hexane
SMILESCC(CCOCCCOCCCOCCCOCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C27H56O4/c1-24(22-26(3,4)5)12-20-30-18-10-16-28-14-9-15-29-17-11-19-31-21-13-25(2)23-27(6,7)8/h24-25H,9-23H2,1-8H3
InChIKeyAMWSHWPPSXIDDW-UHFFFAOYSA-N
XLogP7.15
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.74
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,5,5-trimethylhexoxy)undecane
CID 86724837
4-(3,5,5-trimethylhexoxy)-N-[4-(3,5,5-trimethylhexoxy)butyl]butan-1-amine
CID 87914119
3,5,5-trimethyl-1-(2-propan-2-yloxyethoxy)hexane
CID 138626060
2-(3,5,5-trimethylhexoxy)ethanol
CID 54373855
2-[2-[2-(3,5,5-trimethylhexoxy)ethoxy]ethoxy]ethanol
CID 545734
1-ethoxy-3,5,5-trimethylhexane
CID 22002848
2,2,4,8,10,10-hexamethylundecane
CID 54023173
3,5,5-trimethyl-1-[2-(3,5,5-trimethylhexoxy)propan-2-yloxy]hexane
CID 141134456
3,5,5-trimethylhexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate
CID 121470294
3,5,5-trimethylhexyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121470332
1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane
CID 58682905
3,5,5-trimethyl-1-phosphorosooxyhexane
CID 18724905

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-1-[3-[3-[3-(3,5,5-trimethylhexoxy)propoxy]propoxy]propoxy]hexane?
The IUPAC name of 3,5,5-trimethyl-1-[3-[3-[3-(3,5,5-trimethylhexoxy)propoxy]propoxy]propoxy]hexane (CID 58682902) is 3,5,5-trimethyl-1-[3-[3-[3-(3,5,5-trimethylhexoxy)propoxy]propoxy]propoxy]hexane.
What is the SMILES notation for 3,5,5-trimethyl-1-[3-[3-[3-(3,5,5-trimethylhexoxy)propoxy]propoxy]propoxy]hexane?
The canonical SMILES for 3,5,5-trimethyl-1-[3-[3-[3-(3,5,5-trimethylhexoxy)propoxy]propoxy]propoxy]hexane is CC(CCOCCCOCCCOCCCOCCC(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-1-[3-[3-[3-(3,5,5-trimethylhexoxy)propoxy]propoxy]propoxy]hexane?
The InChIKey is AMWSHWPPSXIDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56O4/c1-24(22-26(3,4)5)12-20-30-18-10-16-28-14-9-15-29-17-11-19-31-21-13-25(2)23-27(6,7)8/h24-25H,9-23H2,1-8H3.
What are the key properties of 3,5,5-trimethyl-1-[3-[3-[3-(3,5,5-trimethylhexoxy)propoxy]propoxy]propoxy]hexane?
3,5,5-trimethyl-1-[3-[3-[3-(3,5,5-trimethylhexoxy)propoxy]propoxy]propoxy]hexane has a molecular weight of 444.74 g/mol, XLogP of 7.15, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-1-[3-[3-[3-(3,5,5-trimethylhexoxy)propoxy]propoxy]propoxy]hexane is sourced from PubChem (CID 58682902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).