(2-tert-butylphenyl) benzoate

C17H18O2 — CID 734595

IUPAC(2-tert-butylphenyl) benzoate
SMILESCC(C)(C)c1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C17H18O2/c1-17(2,3)14-11-7-8-12-15(14)19-16(18)13-9-5-4-6-10-13/h4-12H,1-3H3
InChIKeySWTXCFRGFIERJP-UHFFFAOYSA-N
MW254.33 g/mol
LogP4.20
Rot. Bonds2

About (2-tert-butylphenyl) benzoate

(2-tert-butylphenyl) benzoate (PubChem CID 734595) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2-tert-butylphenyl) benzoate.

Molecular Properties

Compound Name(2-tert-butylphenyl) benzoate
PubChem CID734595
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name(2-tert-butylphenyl) benzoate
SMILESCC(C)(C)c1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C17H18O2/c1-17(2,3)14-11-7-8-12-15(14)19-16(18)13-9-5-4-6-10-13/h4-12H,1-3H3
InChIKeySWTXCFRGFIERJP-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate
CID 172852999
[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
CID 2320209
(2-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate
CID 59400552
(2-tert-butylphenyl) N-phenylcarbamate
CID 681743
[2-(2,4-ditert-butylphenyl)-3-hydroxyphenyl] benzoate
CID 56612248
[3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate
CID 5256187
methyl 4-(2-tert-butylphenoxy)benzoate
CID 91084435
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
CID 58805696
(2-ethylsulfonylphenyl) benzoate
CID 174700811
bis(2,6-ditert-butyl-4-(2-carboxyphenoxy)carbonylphenolate);nickel(2+)
CID 88825161
benzoyl 2-benzoyloxy-5-tert-butylbenzoate
CID 169004309

Frequently Asked Questions

What is the IUPAC name of (2-tert-butylphenyl) benzoate?
The IUPAC name of (2-tert-butylphenyl) benzoate (CID 734595) is (2-tert-butylphenyl) benzoate.
What is the SMILES notation for (2-tert-butylphenyl) benzoate?
The canonical SMILES for (2-tert-butylphenyl) benzoate is CC(C)(C)c1ccccc1OC(=O)c1ccccc1.
What is the InChIKey of (2-tert-butylphenyl) benzoate?
The InChIKey is SWTXCFRGFIERJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-17(2,3)14-11-7-8-12-15(14)19-16(18)13-9-5-4-6-10-13/h4-12H,1-3H3.
What are the key properties of (2-tert-butylphenyl) benzoate?
(2-tert-butylphenyl) benzoate has a molecular weight of 254.33 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylphenyl) benzoate is sourced from PubChem (CID 734595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).