2-tert-butyl-3-nonylphenol

C19H32O — CID 150872346

IUPAC2-tert-butyl-3-nonylphenol
SMILESCCCCCCCCCc1cccc(O)c1C(C)(C)C
InChIInChI=1S/C19H32O/c1-5-6-7-8-9-10-11-13-16-14-12-15-17(20)18(16)19(2,3)4/h12,14-15,20H,5-11,13H2,1-4H3
InChIKeyKUHJGEWZKJMSFQ-UHFFFAOYSA-N
MW276.46 g/mol
LogP5.98
Rot. Bonds8

About 2-tert-butyl-3-nonylphenol

2-tert-butyl-3-nonylphenol (PubChem CID 150872346) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is 2-tert-butyl-3-nonylphenol.

Molecular Properties

Compound Name2-tert-butyl-3-nonylphenol
PubChem CID150872346
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name2-tert-butyl-3-nonylphenol
SMILESCCCCCCCCCc1cccc(O)c1C(C)(C)C
InChIInChI=1S/C19H32O/c1-5-6-7-8-9-10-11-13-16-14-12-15-17(20)18(16)19(2,3)4/h12,14-15,20H,5-11,13H2,1-4H3
InChIKeyKUHJGEWZKJMSFQ-UHFFFAOYSA-N
XLogP5.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 55.98
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

2,3-ditert-butyl-4-heptylphenol
CID 141294760
3-heptyl-2-(2-phenylpropan-2-yl)phenol
CID 66866633
2-tert-butyl-3-(4-ethylhexyl)phenol
CID 141255133
2-bromo-3-hexadecylphenol
CID 141212813
2-tert-butyl-6-pentadecylphenol
CID 151192860
2-dodecylphenol
CID 160834917
2,3-di(nonadecyl)phenol
CID 151687635
CID 158595082
CID 158595082
2-octylphenol;tungsten
CID 157237523
CID 69025009
CID 69025009
2-butyl-3-hexylphenol
CID 141346396
3-butyl-2-hexylphenol
CID 66867063

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-nonylphenol?
The IUPAC name of 2-tert-butyl-3-nonylphenol (CID 150872346) is 2-tert-butyl-3-nonylphenol.
What is the SMILES notation for 2-tert-butyl-3-nonylphenol?
The canonical SMILES for 2-tert-butyl-3-nonylphenol is CCCCCCCCCc1cccc(O)c1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-nonylphenol?
The InChIKey is KUHJGEWZKJMSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O/c1-5-6-7-8-9-10-11-13-16-14-12-15-17(20)18(16)19(2,3)4/h12,14-15,20H,5-11,13H2,1-4H3.
What are the key properties of 2-tert-butyl-3-nonylphenol?
2-tert-butyl-3-nonylphenol has a molecular weight of 276.46 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-nonylphenol is sourced from PubChem (CID 150872346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).