phenyl 2-tert-butyl-4-methylbenzoate

C18H20O2 — CID 141190879

IUPACphenyl 2-tert-butyl-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C18H20O2/c1-13-10-11-15(16(12-13)18(2,3)4)17(19)20-14-8-6-5-7-9-14/h5-12H,1-4H3
InChIKeyHNAACQRLOIKBEN-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.51
Rot. Bonds2

About phenyl 2-tert-butyl-4-methylbenzoate

phenyl 2-tert-butyl-4-methylbenzoate (PubChem CID 141190879) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is phenyl 2-tert-butyl-4-methylbenzoate.

Molecular Properties

Compound Namephenyl 2-tert-butyl-4-methylbenzoate
PubChem CID141190879
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Namephenyl 2-tert-butyl-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C18H20O2/c1-13-10-11-15(16(12-13)18(2,3)4)17(19)20-14-8-6-5-7-9-14/h5-12H,1-4H3
InChIKeyHNAACQRLOIKBEN-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-tert-butyl-4-methylbenzoate?
The IUPAC name of phenyl 2-tert-butyl-4-methylbenzoate (CID 141190879) is phenyl 2-tert-butyl-4-methylbenzoate.
What is the SMILES notation for phenyl 2-tert-butyl-4-methylbenzoate?
The canonical SMILES for phenyl 2-tert-butyl-4-methylbenzoate is Cc1ccc(C(=O)Oc2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of phenyl 2-tert-butyl-4-methylbenzoate?
The InChIKey is HNAACQRLOIKBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-13-10-11-15(16(12-13)18(2,3)4)17(19)20-14-8-6-5-7-9-14/h5-12H,1-4H3.
What are the key properties of phenyl 2-tert-butyl-4-methylbenzoate?
phenyl 2-tert-butyl-4-methylbenzoate has a molecular weight of 268.36 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-tert-butyl-4-methylbenzoate is sourced from PubChem (CID 141190879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).