nonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate

C23H38O3 — CID 151261849

IUPACnonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate
SMILESCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)cc(C)c1O
InChIInChI=1S/C23H38O3/c1-6-7-8-9-10-11-12-15-26-21(24)14-13-19-17-20(23(3,4)5)16-18(2)22(19)25/h16-17,25H,6-15H2,1-5H3
InChIKeyNUMWYDDFYCPDCO-UHFFFAOYSA-N
MW362.55 g/mol
LogP6.22
Rot. Bonds11

About nonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate

nonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate (PubChem CID 151261849) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is nonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate.

Molecular Properties

Compound Namenonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate
PubChem CID151261849
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Namenonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate
SMILESCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)cc(C)c1O
InChIInChI=1S/C23H38O3/c1-6-7-8-9-10-11-12-15-26-21(24)14-13-19-17-20(23(3,4)5)16-18(2)22(19)25/h16-17,25H,6-15H2,1-5H3
InChIKeyNUMWYDDFYCPDCO-UHFFFAOYSA-N
XLogP6.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate
CID 21446624
ethyl 7-(5-tert-butyl-2-hydroxy-3-methylphenyl)heptanoate
CID 175259403
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate
CID 21026906
hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862125
tetradecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862030
octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 156861639
octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
CID 22015149
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 91018699
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212

Frequently Asked Questions

What is the IUPAC name of nonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate?
The IUPAC name of nonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate (CID 151261849) is nonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate.
What is the SMILES notation for nonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate?
The canonical SMILES for nonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate is CCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)cc(C)c1O.
What is the InChIKey of nonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate?
The InChIKey is NUMWYDDFYCPDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3/c1-6-7-8-9-10-11-12-15-26-21(24)14-13-19-17-20(23(3,4)5)16-18(2)22(19)25/h16-17,25H,6-15H2,1-5H3.
What are the key properties of nonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate?
nonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate has a molecular weight of 362.55 g/mol, XLogP of 6.22, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate is sourced from PubChem (CID 151261849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).