1-[3,3-dimethyl-1-(2,4,6-trimethylcyclohexyl)oxybutoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene

C30H52O2 — CID 123233064

IUPAC1-[3,3-dimethyl-1-(2,4,6-trimethylcyclohexyl)oxybutoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene
SMILESCC(C)CC(c1ccc(OC(CC(C)(C)C)OC2C(C)CC(C)CC2C)cc1)C(C)(C)C
InChIInChI=1S/C30H52O2/c1-20(2)16-26(30(9,10)11)24-12-14-25(15-13-24)31-27(19-29(6,7)8)32-28-22(4)17-21(3)18-23(28)5/h12-15,20-23,26-28H,16-19H2,1-11H3
InChIKeyXSQICAGSWGWIRT-UHFFFAOYSA-N
MW444.74 g/mol
LogP9.09
Rot. Bonds8

About 1-[3,3-dimethyl-1-(2,4,6-trimethylcyclohexyl)oxybutoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene

1-[3,3-dimethyl-1-(2,4,6-trimethylcyclohexyl)oxybutoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene (PubChem CID 123233064) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is 1-[3,3-dimethyl-1-(2,4,6-trimethylcyclohexyl)oxybutoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene.

Molecular Properties

Compound Name1-[3,3-dimethyl-1-(2,4,6-trimethylcyclohexyl)oxybutoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene
PubChem CID123233064
Molecular FormulaC30H52O2
Molecular Weight444.74 g/mol
Exact Mass444.40
IUPAC Name1-[3,3-dimethyl-1-(2,4,6-trimethylcyclohexyl)oxybutoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene
SMILESCC(C)CC(c1ccc(OC(CC(C)(C)C)OC2C(C)CC(C)CC2C)cc1)C(C)(C)C
InChIInChI=1S/C30H52O2/c1-20(2)16-26(30(9,10)11)24-12-14-25(15-13-24)31-27(19-29(6,7)8)32-28-22(4)17-21(3)18-23(28)5/h12-15,20-23,26-28H,16-19H2,1-11H3
InChIKeyXSQICAGSWGWIRT-UHFFFAOYSA-N
XLogP9.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.74
LogP ≤ 59.09
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-(3,3-dicyclohexyl-1-propan-2-yloxypropoxy)-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 123388037
1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 91000681
1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 123766383
1-(1-cyclohexyloxy-2-methylpropoxy)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123324499
2,2,5-trimethylhexan-3-ylbenzene
CID 18669937
4-[1-[4-(3,3-dimethylbutan-2-yl)phenoxy]-3,3-dimethylbutoxy]-3,4-dihydro-2H-chromene;propane
CID 144561195
3-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]propanal
CID 143952563
1-(1-ethoxyethoxy)-4-(2,2,5-trimethylheptan-3-yl)benzene
CID 123183893
2-[[4-(2,2,5-trimethylhexan-3-yl)phenyl]methoxymethyl]oxirane
CID 144895913
1-(1-phenylethoxy)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 91223677
1-[1-(4-butyl-2-methylcyclohexyl)oxy-3,3-dimethylpentoxy]-4-(2,2-dimethylhexan-3-yl)benzene;ethane;propane
CID 144561073
1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene
CID 123364737

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-1-(2,4,6-trimethylcyclohexyl)oxybutoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene?
The IUPAC name of 1-[3,3-dimethyl-1-(2,4,6-trimethylcyclohexyl)oxybutoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene (CID 123233064) is 1-[3,3-dimethyl-1-(2,4,6-trimethylcyclohexyl)oxybutoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene.
What is the SMILES notation for 1-[3,3-dimethyl-1-(2,4,6-trimethylcyclohexyl)oxybutoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene?
The canonical SMILES for 1-[3,3-dimethyl-1-(2,4,6-trimethylcyclohexyl)oxybutoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene is CC(C)CC(c1ccc(OC(CC(C)(C)C)OC2C(C)CC(C)CC2C)cc1)C(C)(C)C.
What is the InChIKey of 1-[3,3-dimethyl-1-(2,4,6-trimethylcyclohexyl)oxybutoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene?
The InChIKey is XSQICAGSWGWIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O2/c1-20(2)16-26(30(9,10)11)24-12-14-25(15-13-24)31-27(19-29(6,7)8)32-28-22(4)17-21(3)18-23(28)5/h12-15,20-23,26-28H,16-19H2,1-11H3.
What are the key properties of 1-[3,3-dimethyl-1-(2,4,6-trimethylcyclohexyl)oxybutoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene?
1-[3,3-dimethyl-1-(2,4,6-trimethylcyclohexyl)oxybutoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene has a molecular weight of 444.74 g/mol, XLogP of 9.09, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-1-(2,4,6-trimethylcyclohexyl)oxybutoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene is sourced from PubChem (CID 123233064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).