2,3-ditert-butyl-6-octylphenol

C22H38O — CID 101292747

IUPAC2,3-ditert-butyl-6-octylphenol
SMILESCCCCCCCCc1ccc(C(C)(C)C)c(C(C)(C)C)c1O
InChIInChI=1S/C22H38O/c1-8-9-10-11-12-13-14-17-15-16-18(21(2,3)4)19(20(17)23)22(5,6)7/h15-16,23H,8-14H2,1-7H3
InChIKeyZGJWXAQBIFWKIS-UHFFFAOYSA-N
MW318.55 g/mol
LogP6.89
Rot. Bonds7

About 2,3-ditert-butyl-6-octylphenol

2,3-ditert-butyl-6-octylphenol (PubChem CID 101292747) has the molecular formula C22H38O and a molecular weight of 318.55 g/mol. Its IUPAC name is 2,3-ditert-butyl-6-octylphenol.

Molecular Properties

Compound Name2,3-ditert-butyl-6-octylphenol
PubChem CID101292747
Molecular FormulaC22H38O
Molecular Weight318.55 g/mol
Exact Mass318.29
IUPAC Name2,3-ditert-butyl-6-octylphenol
SMILESCCCCCCCCc1ccc(C(C)(C)C)c(C(C)(C)C)c1O
InChIInChI=1S/C22H38O/c1-8-9-10-11-12-13-14-17-15-16-18(21(2,3)4)19(20(17)23)22(5,6)7/h15-16,23H,8-14H2,1-7H3
InChIKeyZGJWXAQBIFWKIS-UHFFFAOYSA-N
XLogP6.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 56.89
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

2-tert-butyl-6-pentadecylphenol
CID 151192860
2,6-ditert-butyl-3-[4-(2,4-ditert-butyl-3-hydroxyphenyl)butyl]phenol
CID 141434807
6-butyl-2-tert-butyl-3-methylphenol
CID 154177519
2,3-ditert-butyl-4-heptylphenol
CID 141294760
2,3-ditert-butyl-6-(chloromethyl)phenol
CID 141290648
2-tert-butyl-3-nonylphenol
CID 150872346
4-tert-butyl-2,3-dioctadecylphenol
CID 22446922
6-tert-butyl-3-methyl-2,4-dioctylphenol
CID 139902763
2,3-dimethyl-6-octylphenol
CID 141122420
2-tert-butyl-4-methyl-6-pentylphenol
CID 58210348
2-(2,5-ditert-butyl-4-octylphenyl)phenol
CID 159042463
2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol
CID 101275914

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-6-octylphenol?
The IUPAC name of 2,3-ditert-butyl-6-octylphenol (CID 101292747) is 2,3-ditert-butyl-6-octylphenol.
What is the SMILES notation for 2,3-ditert-butyl-6-octylphenol?
The canonical SMILES for 2,3-ditert-butyl-6-octylphenol is CCCCCCCCc1ccc(C(C)(C)C)c(C(C)(C)C)c1O.
What is the InChIKey of 2,3-ditert-butyl-6-octylphenol?
The InChIKey is ZGJWXAQBIFWKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O/c1-8-9-10-11-12-13-14-17-15-16-18(21(2,3)4)19(20(17)23)22(5,6)7/h15-16,23H,8-14H2,1-7H3.
What are the key properties of 2,3-ditert-butyl-6-octylphenol?
2,3-ditert-butyl-6-octylphenol has a molecular weight of 318.55 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-6-octylphenol is sourced from PubChem (CID 101292747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).