3,5,5-trimethyl-1-[2-(3,5,5-trimethylhexoxy)propan-2-yloxy]hexane

C21H44O2 — CID 141134456

IUPAC3,5,5-trimethyl-1-[2-(3,5,5-trimethylhexoxy)propan-2-yloxy]hexane
SMILESCC(CCOC(C)(C)OCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C21H44O2/c1-17(15-19(3,4)5)11-13-22-21(9,10)23-14-12-18(2)16-20(6,7)8/h17-18H,11-16H2,1-10H3
InChIKeySBIROFRNIBFVJB-UHFFFAOYSA-N
MW328.58 g/mol
LogP6.68
Rot. Bonds10

About 3,5,5-trimethyl-1-[2-(3,5,5-trimethylhexoxy)propan-2-yloxy]hexane

3,5,5-trimethyl-1-[2-(3,5,5-trimethylhexoxy)propan-2-yloxy]hexane (PubChem CID 141134456) has the molecular formula C21H44O2 and a molecular weight of 328.58 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-[2-(3,5,5-trimethylhexoxy)propan-2-yloxy]hexane.

Molecular Properties

Compound Name3,5,5-trimethyl-1-[2-(3,5,5-trimethylhexoxy)propan-2-yloxy]hexane
PubChem CID141134456
Molecular FormulaC21H44O2
Molecular Weight328.58 g/mol
Exact Mass328.33
IUPAC Name3,5,5-trimethyl-1-[2-(3,5,5-trimethylhexoxy)propan-2-yloxy]hexane
SMILESCC(CCOC(C)(C)OCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C21H44O2/c1-17(15-19(3,4)5)11-13-22-21(9,10)23-14-12-18(2)16-20(6,7)8/h17-18H,11-16H2,1-10H3
InChIKeySBIROFRNIBFVJB-UHFFFAOYSA-N
XLogP6.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.58
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-Diethoxy-3,5,5-trimethylhexane
CID 3021099
1,1'-Isopropylidenebis(oxy)bis(2-ethylhexane)
CID 11781575
Bis(3,5,5-trimethylhexyl) peroxydicarbonate
CID 107226
Bis(3,5,5-trimethylhexyl) carbonate
CID 57070312
2,2-Dimethylhexyl 2,4-dimethylpentan-3-yl carbonate
CID 58096830
1,1-Bis(4-methylpentoxy)cyclohexane
CID 58319898
3,5,5-Trimethyl-1-[4-[4-(3,5,5-trimethylhexoxy)butoxy]butoxy]hexane
CID 58682911
3,5,5-Trimethyl-1-[3-[3-(3,5,5-trimethylhexoxy)propoxy]propoxy]hexane
CID 58682929
3,5,5-Trimethyl-1-[4-(3,5,5-trimethylhexoxy)butoxy]hexane
CID 59343027
1,1-Bis(5-methylhexoxy)cyclohexane
CID 69184307
1,1-Bis(3-methylpentoxy)cyclohexane
CID 69185863
1,1-Bis(2-methylpentoxy)cyclohexane
CID 69186095

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-1-[2-(3,5,5-trimethylhexoxy)propan-2-yloxy]hexane?
The IUPAC name of 3,5,5-trimethyl-1-[2-(3,5,5-trimethylhexoxy)propan-2-yloxy]hexane (CID 141134456) is 3,5,5-trimethyl-1-[2-(3,5,5-trimethylhexoxy)propan-2-yloxy]hexane.
What is the SMILES notation for 3,5,5-trimethyl-1-[2-(3,5,5-trimethylhexoxy)propan-2-yloxy]hexane?
The canonical SMILES for 3,5,5-trimethyl-1-[2-(3,5,5-trimethylhexoxy)propan-2-yloxy]hexane is CC(CCOC(C)(C)OCCC(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-1-[2-(3,5,5-trimethylhexoxy)propan-2-yloxy]hexane?
The InChIKey is SBIROFRNIBFVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O2/c1-17(15-19(3,4)5)11-13-22-21(9,10)23-14-12-18(2)16-20(6,7)8/h17-18H,11-16H2,1-10H3.
What are the key properties of 3,5,5-trimethyl-1-[2-(3,5,5-trimethylhexoxy)propan-2-yloxy]hexane?
3,5,5-trimethyl-1-[2-(3,5,5-trimethylhexoxy)propan-2-yloxy]hexane has a molecular weight of 328.58 g/mol, XLogP of 6.68, 10 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-(3,5,5-trimethylhexoxy)propan-2-yloxy]hexane is sourced from PubChem (CID 141134456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).