2-tert-butyl-6-[1-(3-tert-butyl-2-formyl-5-methylphenyl)-2,2-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentyl]-4-methylbenzaldehyde

C51H68O4 — CID 57304857

IUPAC2-tert-butyl-6-[1-(3-tert-butyl-2-formyl-5-methylphenyl)-2,2-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentyl]-4-methylbenzaldehyde
SMILESCCCC(c1cc(C(C)(C)C)c(O)cc1C)(c1cc(C(C)(C)C)c(O)cc1C)C(c1cc(C)cc(C(C)(C)C)c1C=O)c1cc(C)cc(C(C)(C)C)c1C=O
InChIInChI=1S/C51H68O4/c1-18-19-51(38-26-42(49(12,13)14)44(54)24-32(38)4,39-27-43(50(15,16)17)45(55)25-33(39)5)46(34-20-30(2)22-40(36(34)28-52)47(6,7)8)35-21-31(3)23-41(37(35)29-53)48(9,10)11/h20-29,46,54-55H,18-19H2,1-17H3
InChIKeyHCGLCWBLWICIIF-UHFFFAOYSA-N
MW745.10 g/mol
LogP13.06
Rot. Bonds9

About 2-tert-butyl-6-[1-(3-tert-butyl-2-formyl-5-methylphenyl)-2,2-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentyl]-4-methylbenzaldehyde

2-tert-butyl-6-[1-(3-tert-butyl-2-formyl-5-methylphenyl)-2,2-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentyl]-4-methylbenzaldehyde (PubChem CID 57304857) has the molecular formula C51H68O4 and a molecular weight of 745.10 g/mol. Its IUPAC name is 2-tert-butyl-6-[1-(3-tert-butyl-2-formyl-5-methylphenyl)-2,2-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentyl]-4-methylbenzaldehyde.

Molecular Properties

Compound Name2-tert-butyl-6-[1-(3-tert-butyl-2-formyl-5-methylphenyl)-2,2-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentyl]-4-methylbenzaldehyde
PubChem CID57304857
Molecular FormulaC51H68O4
Molecular Weight745.10 g/mol
Exact Mass744.51
IUPAC Name2-tert-butyl-6-[1-(3-tert-butyl-2-formyl-5-methylphenyl)-2,2-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentyl]-4-methylbenzaldehyde
SMILESCCCC(c1cc(C(C)(C)C)c(O)cc1C)(c1cc(C(C)(C)C)c(O)cc1C)C(c1cc(C)cc(C(C)(C)C)c1C=O)c1cc(C)cc(C(C)(C)C)c1C=O
InChIInChI=1S/C51H68O4/c1-18-19-51(38-26-42(49(12,13)14)44(54)24-32(38)4,39-27-43(50(15,16)17)45(55)25-33(39)5)46(34-20-30(2)22-40(36(34)28-52)47(6,7)8)35-21-31(3)23-41(37(35)29-53)48(9,10)11/h20-29,46,54-55H,18-19H2,1-17H3
InChIKeyHCGLCWBLWICIIF-UHFFFAOYSA-N
XLogP13.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.10
LogP ≤ 513.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-tert-butyl-6-[1-(3-tert-butyl-2-formyl-5-methylphenyl)-2,2-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentyl]-4-methylbenzaldehyde with MolForge

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Related Compounds

2-tert-butyl-4-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)hexan-3-yl]-5-methylphenol
CID 139631784
2,4-ditert-butyl-5-methylphenol
CID 10346
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-5-methylphenol
CID 57198383
2,4-ditert-butyl-5-methylphenol;titanium
CID 174406764
2-tert-butyl-5-methyl-4-[2,3,3-tris(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]phenol
CID 160646007
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol
CID 162123967
2-tert-butyl-4-[2-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-5-methylphenol
CID 22643732
aluminum;5-tert-butyl-4-hydroxy-2-methylbenzaldehyde;trichloride
CID 158459499
2-(5-tert-butyl-4-hydroxy-2-methylphenyl)acetaldehyde
CID 154998394
2-tert-butyl-5-methyl-4-propan-2-ylphenol
CID 14266735
2,4-ditert-butyl-6-hydroxybenzaldehyde
CID 12815585
2-tert-butyl-4-methyl-6-[(2R)-pentan-2-yl]phenol
CID 90297655

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[1-(3-tert-butyl-2-formyl-5-methylphenyl)-2,2-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentyl]-4-methylbenzaldehyde?
The IUPAC name of 2-tert-butyl-6-[1-(3-tert-butyl-2-formyl-5-methylphenyl)-2,2-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentyl]-4-methylbenzaldehyde (CID 57304857) is 2-tert-butyl-6-[1-(3-tert-butyl-2-formyl-5-methylphenyl)-2,2-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentyl]-4-methylbenzaldehyde.
What is the SMILES notation for 2-tert-butyl-6-[1-(3-tert-butyl-2-formyl-5-methylphenyl)-2,2-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentyl]-4-methylbenzaldehyde?
The canonical SMILES for 2-tert-butyl-6-[1-(3-tert-butyl-2-formyl-5-methylphenyl)-2,2-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentyl]-4-methylbenzaldehyde is CCCC(c1cc(C(C)(C)C)c(O)cc1C)(c1cc(C(C)(C)C)c(O)cc1C)C(c1cc(C)cc(C(C)(C)C)c1C=O)c1cc(C)cc(C(C)(C)C)c1C=O.
What is the InChIKey of 2-tert-butyl-6-[1-(3-tert-butyl-2-formyl-5-methylphenyl)-2,2-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentyl]-4-methylbenzaldehyde?
The InChIKey is HCGLCWBLWICIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H68O4/c1-18-19-51(38-26-42(49(12,13)14)44(54)24-32(38)4,39-27-43(50(15,16)17)45(55)25-33(39)5)46(34-20-30(2)22-40(36(34)28-52)47(6,7)8)35-21-31(3)23-41(37(35)29-53)48(9,10)11/h20-29,46,54-55H,18-19H2,1-17H3.
What are the key properties of 2-tert-butyl-6-[1-(3-tert-butyl-2-formyl-5-methylphenyl)-2,2-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentyl]-4-methylbenzaldehyde?
2-tert-butyl-6-[1-(3-tert-butyl-2-formyl-5-methylphenyl)-2,2-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentyl]-4-methylbenzaldehyde has a molecular weight of 745.10 g/mol, XLogP of 13.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[1-(3-tert-butyl-2-formyl-5-methylphenyl)-2,2-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentyl]-4-methylbenzaldehyde is sourced from PubChem (CID 57304857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).