3-(3,5-ditert-butyl-4-cyclobutylphenyl)propanal;2,6-ditert-butyl-4-[8-(methylamino)octyl]phenol;ethane;nitroxyl

C48H86N2O3 — CID 142370660

IUPAC3-(3,5-ditert-butyl-4-cyclobutylphenyl)propanal;2,6-ditert-butyl-4-[8-(methylamino)octyl]phenol;ethane;nitroxyl
SMILESCC.CC.CC(C)(C)c1cc(CCC=O)cc(C(C)(C)C)c1C1CCC1.CNCCCCCCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.N=O
InChIInChI=1S/C23H41NO.C21H32O.2C2H6.HNO/c1-22(2,3)19-16-18(17-20(21(19)25)23(4,5)6)14-12-10-8-9-11-13-15-24-7;1-20(2,3)17-13-15(9-8-12-22)14-18(21(4,5)6)19(17)16-10-7-11-16;3*1-2/h16-17,24-25H,8-15H2,1-7H3;12-14,16H,7-11H2,1-6H3;2*1-2H3;1H
InChIKeyVJJSBKAZTFPYQF-UHFFFAOYSA-N
MW739.23 g/mol
LogP14.15
Rot. Bonds13

About 3-(3,5-ditert-butyl-4-cyclobutylphenyl)propanal;2,6-ditert-butyl-4-[8-(methylamino)octyl]phenol;ethane;nitroxyl

3-(3,5-ditert-butyl-4-cyclobutylphenyl)propanal;2,6-ditert-butyl-4-[8-(methylamino)octyl]phenol;ethane;nitroxyl (PubChem CID 142370660) has the molecular formula C48H86N2O3 and a molecular weight of 739.23 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-cyclobutylphenyl)propanal;2,6-ditert-butyl-4-[8-(methylamino)octyl]phenol;ethane;nitroxyl.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-cyclobutylphenyl)propanal;2,6-ditert-butyl-4-[8-(methylamino)octyl]phenol;ethane;nitroxyl
PubChem CID142370660
Molecular FormulaC48H86N2O3
Molecular Weight739.23 g/mol
Exact Mass738.66
IUPAC Name3-(3,5-ditert-butyl-4-cyclobutylphenyl)propanal;2,6-ditert-butyl-4-[8-(methylamino)octyl]phenol;ethane;nitroxyl
SMILESCC.CC.CC(C)(C)c1cc(CCC=O)cc(C(C)(C)C)c1C1CCC1.CNCCCCCCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.N=O
InChIInChI=1S/C23H41NO.C21H32O.2C2H6.HNO/c1-22(2,3)19-16-18(17-20(21(19)25)23(4,5)6)14-12-10-8-9-11-13-15-24-7;1-20(2,3)17-13-15(9-8-12-22)14-18(21(4,5)6)19(17)16-10-7-11-16;3*1-2/h16-17,24-25H,8-15H2,1-7H3;12-14,16H,7-11H2,1-6H3;2*1-2H3;1H
InChIKeyVJJSBKAZTFPYQF-UHFFFAOYSA-N
XLogP14.15
TPSA90.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.23
LogP ≤ 514.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-ditert-butyl-4-hydroxyphenyl)propanal;hydrazine
CID 158878074
2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-N-[6-[[2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-2-methylpropanoyl]amino]hexyl]-2-methylpropanamide
CID 88842706
2-tert-butyl-4-[8-(3-tert-butyl-5-cyclohexyl-4-hydroxyphenyl)octyl]-6-cyclohexylphenol
CID 19003383
N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-2-hydrazinyl-2-oxoacetamide
CID 21277505
2,6-ditert-butyl-4-[3-[(4-methylcyclohexyl)methylamino]propyl]phenol
CID 142231486
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide
CID 23337168
2,6-ditert-butyl-4-pent-4-enylphenol
CID 22463031
4-(4-aminobutyl)-2,6-ditert-butylphenol
CID 10516679
2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
4-butyl-2,6-ditert-butylphenol
CID 158079570
2,6-ditert-butyl-4-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]hydrazinyl]oxypropyl]phenol
CID 118002642
4-(3,5-ditert-butyl-4-hydroxyphenyl)butanehydrazide
CID 139839199

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-cyclobutylphenyl)propanal;2,6-ditert-butyl-4-[8-(methylamino)octyl]phenol;ethane;nitroxyl?
The IUPAC name of 3-(3,5-ditert-butyl-4-cyclobutylphenyl)propanal;2,6-ditert-butyl-4-[8-(methylamino)octyl]phenol;ethane;nitroxyl (CID 142370660) is 3-(3,5-ditert-butyl-4-cyclobutylphenyl)propanal;2,6-ditert-butyl-4-[8-(methylamino)octyl]phenol;ethane;nitroxyl.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-cyclobutylphenyl)propanal;2,6-ditert-butyl-4-[8-(methylamino)octyl]phenol;ethane;nitroxyl?
The canonical SMILES for 3-(3,5-ditert-butyl-4-cyclobutylphenyl)propanal;2,6-ditert-butyl-4-[8-(methylamino)octyl]phenol;ethane;nitroxyl is CC.CC.CC(C)(C)c1cc(CCC=O)cc(C(C)(C)C)c1C1CCC1.CNCCCCCCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.N=O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-cyclobutylphenyl)propanal;2,6-ditert-butyl-4-[8-(methylamino)octyl]phenol;ethane;nitroxyl?
The InChIKey is VJJSBKAZTFPYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO.C21H32O.2C2H6.HNO/c1-22(2,3)19-16-18(17-20(21(19)25)23(4,5)6)14-12-10-8-9-11-13-15-24-7;1-20(2,3)17-13-15(9-8-12-22)14-18(21(4,5)6)19(17)16-10-7-11-16;3*1-2/h16-17,24-25H,8-15H2,1-7H3;12-14,16H,7-11H2,1-6H3;2*1-2H3;1H.
What are the key properties of 3-(3,5-ditert-butyl-4-cyclobutylphenyl)propanal;2,6-ditert-butyl-4-[8-(methylamino)octyl]phenol;ethane;nitroxyl?
3-(3,5-ditert-butyl-4-cyclobutylphenyl)propanal;2,6-ditert-butyl-4-[8-(methylamino)octyl]phenol;ethane;nitroxyl has a molecular weight of 739.23 g/mol, XLogP of 14.15, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-cyclobutylphenyl)propanal;2,6-ditert-butyl-4-[8-(methylamino)octyl]phenol;ethane;nitroxyl is sourced from PubChem (CID 142370660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).