4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol

C40H68O2 — CID 22360099

IUPAC4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol
SMILESCCCCCCCCCCCCc1ccc(O)c(C(C)(C)C)c1.CCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H38O.C18H30O/c1-5-6-7-8-9-10-11-12-13-14-15-19-16-17-21(23)20(18-19)22(2,3)4;1-8-9-10-13-11-14(17(2,3)4)16(19)15(12-13)18(5,6)7/h16-18,23H,5-15H2,1-4H3;11-12,19H,8-10H2,1-7H3
InChIKeyZSEIIGBOKRKGRD-UHFFFAOYSA-N
MW580.98 g/mol
LogP12.48
Rot. Bonds14

About 4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol

4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol (PubChem CID 22360099) has the molecular formula C40H68O2 and a molecular weight of 580.98 g/mol. Its IUPAC name is 4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol.

Molecular Properties

Compound Name4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol
PubChem CID22360099
Molecular FormulaC40H68O2
Molecular Weight580.98 g/mol
Exact Mass580.52
IUPAC Name4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol
SMILESCCCCCCCCCCCCc1ccc(O)c(C(C)(C)C)c1.CCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H38O.C18H30O/c1-5-6-7-8-9-10-11-12-13-14-15-19-16-17-21(23)20(18-19)22(2,3)4;1-8-9-10-13-11-14(17(2,3)4)16(19)15(12-13)18(5,6)7/h16-18,23H,5-15H2,1-4H3;11-12,19H,8-10H2,1-7H3
InChIKeyZSEIIGBOKRKGRD-UHFFFAOYSA-N
XLogP12.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.98
LogP ≤ 512.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol with MolForge

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Related Compounds

2-tert-butyl-4-pentylphenol
CID 19933254
4-butyl-2,6-ditert-butylphenol
CID 158079570
2-(2-methylbutan-2-yl)-4-nonylphenol
CID 139606496
2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol
CID 160518697
2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 19979679
4-[bis(4-nonylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol
CID 10996113
2-tert-butyl-4-(3-methylsulfanylpropyl)phenol
CID 130368676
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid
CID 19087131
4-nonyl-2-pentylphenol
CID 86162849
4-(4-aminobutyl)-2,6-ditert-butylphenol
CID 10516679
4-(2-aminoethyl)-2-tert-butylphenol
CID 82263790

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol?
The IUPAC name of 4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol (CID 22360099) is 4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol.
What is the SMILES notation for 4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol?
The canonical SMILES for 4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol is CCCCCCCCCCCCc1ccc(O)c(C(C)(C)C)c1.CCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol?
The InChIKey is ZSEIIGBOKRKGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O.C18H30O/c1-5-6-7-8-9-10-11-12-13-14-15-19-16-17-21(23)20(18-19)22(2,3)4;1-8-9-10-13-11-14(17(2,3)4)16(19)15(12-13)18(5,6)7/h16-18,23H,5-15H2,1-4H3;11-12,19H,8-10H2,1-7H3.
What are the key properties of 4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol?
4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol has a molecular weight of 580.98 g/mol, XLogP of 12.48, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol is sourced from PubChem (CID 22360099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).