(5-methyl-2-propan-2-ylphenyl) benzoate

C17H18O2 — CID 11345820

IUPAC(5-methyl-2-propan-2-ylphenyl) benzoate
SMILESCc1ccc(C(C)C)c(OC(=O)c2ccccc2)c1
InChIInChI=1S/C17H18O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeyAGDVURTVOMFNQP-UHFFFAOYSA-N
MW254.33 g/mol
LogP4.34
Rot. Bonds3

About (5-methyl-2-propan-2-ylphenyl) benzoate

(5-methyl-2-propan-2-ylphenyl) benzoate (PubChem CID 11345820) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) benzoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) benzoate
PubChem CID11345820
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name(5-methyl-2-propan-2-ylphenyl) benzoate
SMILESCc1ccc(C(C)C)c(OC(=O)c2ccccc2)c1
InChIInChI=1S/C17H18O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeyAGDVURTVOMFNQP-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 54.34
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

Phenprocoumon
CID 54680692
3-Phenoxybenzoic acid
CID 19539
Eugenyl benzoate
CID 62362
Carvacryl acetate
CID 80792
p-tert-Butylphenyl salicylate
CID 66597
Phenyl benzoate
CID 7169
Thymol acetate
CID 68252
3,6-Dimethyl-2(3H)-benzofuranone
CID 9793908
3'-Methoxyflavone
CID 619834
Bermoprofen
CID 54204
p-Cresol benzoate
CID 11962
7-Methylcoumarin
CID 17131

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) benzoate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) benzoate (CID 11345820) is (5-methyl-2-propan-2-ylphenyl) benzoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) benzoate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) benzoate is Cc1ccc(C(C)C)c(OC(=O)c2ccccc2)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) benzoate?
The InChIKey is AGDVURTVOMFNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h4-12H,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) benzoate?
(5-methyl-2-propan-2-ylphenyl) benzoate has a molecular weight of 254.33 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) benzoate is sourced from PubChem (CID 11345820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).