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'}

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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).