1-butan-2-yl-4-(5,5,5-tricyclohexyl-1-ethoxypentoxy)benzene

C35H58O2 — CID 118048609

IUPAC1-butan-2-yl-4-(5,5,5-tricyclohexyl-1-ethoxypentoxy)benzene
SMILESCCOC(CCCC(C1CCCCC1)(C1CCCCC1)C1CCCCC1)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/C35H58O2/c1-4-28(3)29-23-25-33(26-24-29)37-34(36-5-2)22-15-27-35(30-16-9-6-10-17-30,31-18-11-7-12-19-31)32-20-13-8-14-21-32/h23-26,28,30-32,34H,4-22,27H2,1-3H3
InChIKeyXYIYOJOSPASBFX-UHFFFAOYSA-N
MW510.85 g/mol
LogP10.84
Rot. Bonds13

About 1-butan-2-yl-4-(5,5,5-tricyclohexyl-1-ethoxypentoxy)benzene

1-butan-2-yl-4-(5,5,5-tricyclohexyl-1-ethoxypentoxy)benzene (PubChem CID 118048609) has the molecular formula C35H58O2 and a molecular weight of 510.85 g/mol. Its IUPAC name is 1-butan-2-yl-4-(5,5,5-tricyclohexyl-1-ethoxypentoxy)benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-(5,5,5-tricyclohexyl-1-ethoxypentoxy)benzene
PubChem CID118048609
Molecular FormulaC35H58O2
Molecular Weight510.85 g/mol
Exact Mass510.44
IUPAC Name1-butan-2-yl-4-(5,5,5-tricyclohexyl-1-ethoxypentoxy)benzene
SMILESCCOC(CCCC(C1CCCCC1)(C1CCCCC1)C1CCCCC1)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/C35H58O2/c1-4-28(3)29-23-25-33(26-24-29)37-34(36-5-2)22-15-27-35(30-16-9-6-10-17-30,31-18-11-7-12-19-31)32-20-13-8-14-21-32/h23-26,28,30-32,34H,4-22,27H2,1-3H3
InChIKeyXYIYOJOSPASBFX-UHFFFAOYSA-N
XLogP10.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.85
LogP ≤ 510.84
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-butan-2-yl-4-(1-ethoxypropoxy)benzene;1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol
CID 91131838
1-[(2R)-butan-2-yl]-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 89233855
1-butan-2-yl-4-[3,3-dicyclohexyl-1-(cyclohexylmethoxy)propoxy]benzene
CID 118048632
1-(2-cyclohexyl-1-ethoxyethoxy)-4-methylbenzene
CID 90367452
2-(4-butan-2-ylphenoxy)propan-1-ol
CID 54018787
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
1-[1-cyclohexyl-1-[4-(1-ethoxyethoxy)phenyl]ethyl]-4-(1-ethoxyethoxy)benzene
CID 139654696
[2-(4-butan-2-ylphenoxy)-2-cyclohexyloxyethyl] benzoate
CID 89342296
1-butan-2-yl-4-(3,3-dimethylbutan-2-yloxy)benzene
CID 159159765
[(4-butan-2-ylphenyl)-chloromethyl]cyclooctane
CID 65023335
1-butan-2-yl-4-[1-(4-propan-2-ylcyclohexyl)oxyethoxy]benzene
CID 58939680
2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate
CID 59409193

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(5,5,5-tricyclohexyl-1-ethoxypentoxy)benzene?
The IUPAC name of 1-butan-2-yl-4-(5,5,5-tricyclohexyl-1-ethoxypentoxy)benzene (CID 118048609) is 1-butan-2-yl-4-(5,5,5-tricyclohexyl-1-ethoxypentoxy)benzene.
What is the SMILES notation for 1-butan-2-yl-4-(5,5,5-tricyclohexyl-1-ethoxypentoxy)benzene?
The canonical SMILES for 1-butan-2-yl-4-(5,5,5-tricyclohexyl-1-ethoxypentoxy)benzene is CCOC(CCCC(C1CCCCC1)(C1CCCCC1)C1CCCCC1)Oc1ccc(C(C)CC)cc1.
What is the InChIKey of 1-butan-2-yl-4-(5,5,5-tricyclohexyl-1-ethoxypentoxy)benzene?
The InChIKey is XYIYOJOSPASBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58O2/c1-4-28(3)29-23-25-33(26-24-29)37-34(36-5-2)22-15-27-35(30-16-9-6-10-17-30,31-18-11-7-12-19-31)32-20-13-8-14-21-32/h23-26,28,30-32,34H,4-22,27H2,1-3H3.
What are the key properties of 1-butan-2-yl-4-(5,5,5-tricyclohexyl-1-ethoxypentoxy)benzene?
1-butan-2-yl-4-(5,5,5-tricyclohexyl-1-ethoxypentoxy)benzene has a molecular weight of 510.85 g/mol, XLogP of 10.84, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(5,5,5-tricyclohexyl-1-ethoxypentoxy)benzene is sourced from PubChem (CID 118048609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).