tert-butyl 6-(4-tert-butylphenyl)-2-[4-[4-(1-cyclohexyloxyethoxy)phenyl]pentyl]octanoate

C41H64O4 — CID 129292491

IUPACtert-butyl 6-(4-tert-butylphenyl)-2-[4-[4-(1-cyclohexyloxyethoxy)phenyl]pentyl]octanoate
SMILESCCC(CCCC(CCCC(C)c1ccc(OC(C)OC2CCCCC2)cc1)C(=O)OC(C)(C)C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C41H64O4/c1-10-32(34-22-26-36(27-23-34)40(4,5)6)17-15-19-35(39(42)45-41(7,8)9)18-14-16-30(2)33-24-28-38(29-25-33)44-31(3)43-37-20-12-11-13-21-37/h22-32,35,37H,10-21H2,1-9H3
InChIKeyREVFVNQJGOLUMM-UHFFFAOYSA-N
MW620.96 g/mol
LogP11.65
Rot. Bonds16

About tert-butyl 6-(4-tert-butylphenyl)-2-[4-[4-(1-cyclohexyloxyethoxy)phenyl]pentyl]octanoate

tert-butyl 6-(4-tert-butylphenyl)-2-[4-[4-(1-cyclohexyloxyethoxy)phenyl]pentyl]octanoate (PubChem CID 129292491) has the molecular formula C41H64O4 and a molecular weight of 620.96 g/mol. Its IUPAC name is tert-butyl 6-(4-tert-butylphenyl)-2-[4-[4-(1-cyclohexyloxyethoxy)phenyl]pentyl]octanoate.

Molecular Properties

Compound Nametert-butyl 6-(4-tert-butylphenyl)-2-[4-[4-(1-cyclohexyloxyethoxy)phenyl]pentyl]octanoate
PubChem CID129292491
Molecular FormulaC41H64O4
Molecular Weight620.96 g/mol
Exact Mass620.48
IUPAC Nametert-butyl 6-(4-tert-butylphenyl)-2-[4-[4-(1-cyclohexyloxyethoxy)phenyl]pentyl]octanoate
SMILESCCC(CCCC(CCCC(C)c1ccc(OC(C)OC2CCCCC2)cc1)C(=O)OC(C)(C)C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C41H64O4/c1-10-32(34-22-26-36(27-23-34)40(4,5)6)17-15-19-35(39(42)45-41(7,8)9)18-14-16-30(2)33-24-28-38(29-25-33)44-31(3)43-37-20-12-11-13-21-37/h22-32,35,37H,10-21H2,1-9H3
InChIKeyREVFVNQJGOLUMM-UHFFFAOYSA-N
XLogP11.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.96
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 6-(4-tert-butylphenyl)-2-[4-[4-(1-cyclohexyloxyethoxy)phenyl]pentyl]octanoate with MolForge

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Related Compounds

tert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate
CID 54370516
2-cyclohexylpropan-2-yl 2-[4-[6-(4-hydroxyphenyl)octan-2-yl]phenoxy]acetate
CID 126747371
1-(1-cyclohexyloxyethoxy)-4-[2-[4-(1-cyclohexyloxyethoxy)phenyl]propan-2-yl]benzene
CID 22726294
tris(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(tert-butyl 2,2-dimethylbutanoate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;tetrakis(2-methoxyethyl 2,2-dimethylbutanoate)
CID 159046280
[2-[4-(1-cyclohexyloxyethoxy)phenyl]-5,5,5-trifluoropentan-2-yl] 2-methylprop-2-enoate
CID 90369646
tert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate
CID 156673787
1-(1-cyclohexyloxyethoxy)-3-(2,2-dimethylpentan-3-yl)benzene
CID 123335154
tert-butyl 2-ethyl-8-(4-hydroxyphenyl)-6-[4-[1-[[4-[1-[4-[2-(4-hydroxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyldecan-4-yl]phenoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]phenyl]-4-phenylnonanoate
CID 59872852
1-butan-2-yl-4-[1-(4-propan-2-ylcyclohexyl)oxyethoxy]benzene
CID 58939680
4-[4-(4-tert-butylphenyl)-8-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-6-(4-propan-2-yloxyphenyl)decan-2-yl]phenol
CID 20758424
1-butan-2-yl-4-tert-butylbenzene;bis(1-butan-2-yl-4-[1-(cyclohexylmethoxy)ethoxy]benzene);pentakis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)-trimethylsilane;(4-butan-2-ylphenyl) acetate;(4-butan-2-ylphenyl) tert-butyl carbonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 158906861
4-[1-(4-butan-2-ylphenoxy)ethoxy]oxane
CID 118423859

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-tert-butylphenyl)-2-[4-[4-(1-cyclohexyloxyethoxy)phenyl]pentyl]octanoate?
The IUPAC name of tert-butyl 6-(4-tert-butylphenyl)-2-[4-[4-(1-cyclohexyloxyethoxy)phenyl]pentyl]octanoate (CID 129292491) is tert-butyl 6-(4-tert-butylphenyl)-2-[4-[4-(1-cyclohexyloxyethoxy)phenyl]pentyl]octanoate.
What is the SMILES notation for tert-butyl 6-(4-tert-butylphenyl)-2-[4-[4-(1-cyclohexyloxyethoxy)phenyl]pentyl]octanoate?
The canonical SMILES for tert-butyl 6-(4-tert-butylphenyl)-2-[4-[4-(1-cyclohexyloxyethoxy)phenyl]pentyl]octanoate is CCC(CCCC(CCCC(C)c1ccc(OC(C)OC2CCCCC2)cc1)C(=O)OC(C)(C)C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butyl 6-(4-tert-butylphenyl)-2-[4-[4-(1-cyclohexyloxyethoxy)phenyl]pentyl]octanoate?
The InChIKey is REVFVNQJGOLUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64O4/c1-10-32(34-22-26-36(27-23-34)40(4,5)6)17-15-19-35(39(42)45-41(7,8)9)18-14-16-30(2)33-24-28-38(29-25-33)44-31(3)43-37-20-12-11-13-21-37/h22-32,35,37H,10-21H2,1-9H3.
What are the key properties of tert-butyl 6-(4-tert-butylphenyl)-2-[4-[4-(1-cyclohexyloxyethoxy)phenyl]pentyl]octanoate?
tert-butyl 6-(4-tert-butylphenyl)-2-[4-[4-(1-cyclohexyloxyethoxy)phenyl]pentyl]octanoate has a molecular weight of 620.96 g/mol, XLogP of 11.65, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-tert-butylphenyl)-2-[4-[4-(1-cyclohexyloxyethoxy)phenyl]pentyl]octanoate is sourced from PubChem (CID 129292491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).