nonyl 2-(4-methylphenyl)benzoate

C23H30O2 — CID 90306403

IUPACnonyl 2-(4-methylphenyl)benzoate
SMILESCCCCCCCCCOC(=O)c1ccccc1-c1ccc(C)cc1
InChIInChI=1S/C23H30O2/c1-3-4-5-6-7-8-11-18-25-23(24)22-13-10-9-12-21(22)20-16-14-19(2)15-17-20/h9-10,12-17H,3-8,11,18H2,1-2H3
InChIKeyCEVPJNDYWDRJLN-UHFFFAOYSA-N
MW338.49 g/mol
LogP6.57
Rot. Bonds10

About nonyl 2-(4-methylphenyl)benzoate

nonyl 2-(4-methylphenyl)benzoate (PubChem CID 90306403) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is nonyl 2-(4-methylphenyl)benzoate.

Molecular Properties

Compound Namenonyl 2-(4-methylphenyl)benzoate
PubChem CID90306403
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Namenonyl 2-(4-methylphenyl)benzoate
SMILESCCCCCCCCCOC(=O)c1ccccc1-c1ccc(C)cc1
InChIInChI=1S/C23H30O2/c1-3-4-5-6-7-8-11-18-25-23(24)22-13-10-9-12-21(22)20-16-14-19(2)15-17-20/h9-10,12-17H,3-8,11,18H2,1-2H3
InChIKeyCEVPJNDYWDRJLN-UHFFFAOYSA-N
XLogP6.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-methylphenyl)benzoate
CID 10922668
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;ethane-1,2-diol
CID 19013740
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
CID 172705473
CID 172705473

Frequently Asked Questions

What is the IUPAC name of nonyl 2-(4-methylphenyl)benzoate?
The IUPAC name of nonyl 2-(4-methylphenyl)benzoate (CID 90306403) is nonyl 2-(4-methylphenyl)benzoate.
What is the SMILES notation for nonyl 2-(4-methylphenyl)benzoate?
The canonical SMILES for nonyl 2-(4-methylphenyl)benzoate is CCCCCCCCCOC(=O)c1ccccc1-c1ccc(C)cc1.
What is the InChIKey of nonyl 2-(4-methylphenyl)benzoate?
The InChIKey is CEVPJNDYWDRJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O2/c1-3-4-5-6-7-8-11-18-25-23(24)22-13-10-9-12-21(22)20-16-14-19(2)15-17-20/h9-10,12-17H,3-8,11,18H2,1-2H3.
What are the key properties of nonyl 2-(4-methylphenyl)benzoate?
nonyl 2-(4-methylphenyl)benzoate has a molecular weight of 338.49 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-(4-methylphenyl)benzoate is sourced from PubChem (CID 90306403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).