5-(3,3-dimethylbutoxy)-3-ethyl-2,3,5-trimethyl-1-[2,3,3-trimethyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyhexane

C28H58O3 — CID 123287031

IUPAC5-(3,3-dimethylbutoxy)-3-ethyl-2,3,5-trimethyl-1-[2,3,3-trimethyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyhexane
SMILESCCC(C)(CC(C)(C)OCCC(C)(C)C)C(C)COC(C)(C)C(C)(C)COC(C)(C)C
InChIInChI=1S/C28H58O3/c1-16-28(15,20-26(11,12)29-18-17-23(3,4)5)22(2)19-30-27(13,14)25(9,10)21-31-24(6,7)8/h22H,16-21H2,1-15H3
InChIKeyVRJTTYGDEGNSBT-UHFFFAOYSA-N
MW442.77 g/mol
LogP8.30
Rot. Bonds13

About 5-(3,3-dimethylbutoxy)-3-ethyl-2,3,5-trimethyl-1-[2,3,3-trimethyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyhexane

5-(3,3-dimethylbutoxy)-3-ethyl-2,3,5-trimethyl-1-[2,3,3-trimethyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyhexane (PubChem CID 123287031) has the molecular formula C28H58O3 and a molecular weight of 442.77 g/mol. Its IUPAC name is 5-(3,3-dimethylbutoxy)-3-ethyl-2,3,5-trimethyl-1-[2,3,3-trimethyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyhexane.

Molecular Properties

Compound Name5-(3,3-dimethylbutoxy)-3-ethyl-2,3,5-trimethyl-1-[2,3,3-trimethyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyhexane
PubChem CID123287031
Molecular FormulaC28H58O3
Molecular Weight442.77 g/mol
Exact Mass442.44
IUPAC Name5-(3,3-dimethylbutoxy)-3-ethyl-2,3,5-trimethyl-1-[2,3,3-trimethyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyhexane
SMILESCCC(C)(CC(C)(C)OCCC(C)(C)C)C(C)COC(C)(C)C(C)(C)COC(C)(C)C
InChIInChI=1S/C28H58O3/c1-16-28(15,20-26(11,12)29-18-17-23(3,4)5)22(2)19-30-27(13,14)25(9,10)21-31-24(6,7)8/h22H,16-21H2,1-15H3
InChIKeyVRJTTYGDEGNSBT-UHFFFAOYSA-N
XLogP8.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.77
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(3,3-dimethylbutoxy)-3-ethyl-2,3,5-trimethyl-1-[2,3,3-trimethyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyhexane with MolForge

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Launch Full Analysis

Related Compounds

2,3-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl]oxybutan-2-amine
CID 89018610
3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 546092
4-(3-amino-2,3-dimethylbutoxy)-3,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-amine
CID 131965733
3-ethyl-2,3-dimethyl-5-(2-methylbutan-2-yloxy)pentane-1-thiol
CID 123491559
2-butoxy-5-ethyl-2,5,6-trimethyloctane
CID 91518034
(2R)-1-chloro-3-ethyl-2,3,5-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexane
CID 129235244
2,4-dimethyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypentane
CID 123352444
5-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyheptane
CID 90783293
2-(3,3-dimethylbutoxy)-2-methylpropan-1-ol
CID 123870350
2-(3,3-dimethylbutoxy)-2-methylbutan-1-ol
CID 90988843
3,3-diethyl-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]heptane
CID 89254911
4-[5-[5-(3-amino-2-methylbutan-2-yl)oxy-2,3,3,4-tetramethylpentan-2-yl]oxy-2,3,3-trimethylpentan-2-yl]oxy-2,3-dimethylbutan-2-amine
CID 175624779

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutoxy)-3-ethyl-2,3,5-trimethyl-1-[2,3,3-trimethyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyhexane?
The IUPAC name of 5-(3,3-dimethylbutoxy)-3-ethyl-2,3,5-trimethyl-1-[2,3,3-trimethyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyhexane (CID 123287031) is 5-(3,3-dimethylbutoxy)-3-ethyl-2,3,5-trimethyl-1-[2,3,3-trimethyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyhexane.
What is the SMILES notation for 5-(3,3-dimethylbutoxy)-3-ethyl-2,3,5-trimethyl-1-[2,3,3-trimethyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyhexane?
The canonical SMILES for 5-(3,3-dimethylbutoxy)-3-ethyl-2,3,5-trimethyl-1-[2,3,3-trimethyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyhexane is CCC(C)(CC(C)(C)OCCC(C)(C)C)C(C)COC(C)(C)C(C)(C)COC(C)(C)C.
What is the InChIKey of 5-(3,3-dimethylbutoxy)-3-ethyl-2,3,5-trimethyl-1-[2,3,3-trimethyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyhexane?
The InChIKey is VRJTTYGDEGNSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O3/c1-16-28(15,20-26(11,12)29-18-17-23(3,4)5)22(2)19-30-27(13,14)25(9,10)21-31-24(6,7)8/h22H,16-21H2,1-15H3.
What are the key properties of 5-(3,3-dimethylbutoxy)-3-ethyl-2,3,5-trimethyl-1-[2,3,3-trimethyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyhexane?
5-(3,3-dimethylbutoxy)-3-ethyl-2,3,5-trimethyl-1-[2,3,3-trimethyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyhexane has a molecular weight of 442.77 g/mol, XLogP of 8.30, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutoxy)-3-ethyl-2,3,5-trimethyl-1-[2,3,3-trimethyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyhexane is sourced from PubChem (CID 123287031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).