2-tert-butyl-4-(19-propylheptatriacontan-19-yl)phenol

C50H94O — CID 139708321

IUPAC2-tert-butyl-4-(19-propylheptatriacontan-19-yl)phenol
SMILESCCCCCCCCCCCCCCCCCCC(CCC)(CCCCCCCCCCCCCCCCCC)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C50H94O/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-50(42-9-3,46-40-41-48(51)47(45-46)49(4,5)6)44-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h40-41,45,51H,7-39,42-44H2,1-6H3
InChIKeyRSMGSYGUASILMP-UHFFFAOYSA-N
MW711.30 g/mol
LogP18.03
Rot. Bonds37

About 2-tert-butyl-4-(19-propylheptatriacontan-19-yl)phenol

2-tert-butyl-4-(19-propylheptatriacontan-19-yl)phenol (PubChem CID 139708321) has the molecular formula C50H94O and a molecular weight of 711.30 g/mol. Its IUPAC name is 2-tert-butyl-4-(19-propylheptatriacontan-19-yl)phenol.

Molecular Properties

Compound Name2-tert-butyl-4-(19-propylheptatriacontan-19-yl)phenol
PubChem CID139708321
Molecular FormulaC50H94O
Molecular Weight711.30 g/mol
Exact Mass710.73
IUPAC Name2-tert-butyl-4-(19-propylheptatriacontan-19-yl)phenol
SMILESCCCCCCCCCCCCCCCCCCC(CCC)(CCCCCCCCCCCCCCCCCC)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C50H94O/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-50(42-9-3,46-40-41-48(51)47(45-46)49(4,5)6)44-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h40-41,45,51H,7-39,42-44H2,1-6H3
InChIKeyRSMGSYGUASILMP-UHFFFAOYSA-N
XLogP18.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds37
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.30
LogP ≤ 518.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 139824967
2-tert-butyl-4-pentylphenol
CID 19933254
2-tert-butyl-4-tetradecoxyphenol
CID 19014137
octyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate
CID 151797851
2-(2-methylheptan-2-yl)-4-(2-phenylpropan-2-yl)phenol
CID 54404925
2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
CID 20549645
2-(8-ethylpentadecan-8-yl)phenol
CID 87184015
2-(11-ethylhenicosan-11-yl)phenol
CID 87183827
2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-2-yl]phenol
CID 139825010
4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol
CID 22360099
2-(6-ethylundecan-6-yl)phenol
CID 87183650
2-[2-(2-hydroxyphenyl)octan-2-yl]phenol
CID 22402788

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(19-propylheptatriacontan-19-yl)phenol?
The IUPAC name of 2-tert-butyl-4-(19-propylheptatriacontan-19-yl)phenol (CID 139708321) is 2-tert-butyl-4-(19-propylheptatriacontan-19-yl)phenol.
What is the SMILES notation for 2-tert-butyl-4-(19-propylheptatriacontan-19-yl)phenol?
The canonical SMILES for 2-tert-butyl-4-(19-propylheptatriacontan-19-yl)phenol is CCCCCCCCCCCCCCCCCCC(CCC)(CCCCCCCCCCCCCCCCCC)c1ccc(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-(19-propylheptatriacontan-19-yl)phenol?
The InChIKey is RSMGSYGUASILMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H94O/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-50(42-9-3,46-40-41-48(51)47(45-46)49(4,5)6)44-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h40-41,45,51H,7-39,42-44H2,1-6H3.
What are the key properties of 2-tert-butyl-4-(19-propylheptatriacontan-19-yl)phenol?
2-tert-butyl-4-(19-propylheptatriacontan-19-yl)phenol has a molecular weight of 711.30 g/mol, XLogP of 18.03, 37 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(19-propylheptatriacontan-19-yl)phenol is sourced from PubChem (CID 139708321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).