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

C17H18O2 — CID 836527

IUPAC(2-methyl-5-propan-2-ylphenyl) benzoate
SMILESCc1ccc(C(C)C)cc1OC(=O)c1ccccc1
InChIInChI=1S/C17H18O2/c1-12(2)15-10-9-13(3)16(11-15)19-17(18)14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeyRJHHOBBLJXRSDO-UHFFFAOYSA-N
MW254.33 g/mol
LogP4.34
Rot. Bonds3

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

(2-methyl-5-propan-2-ylphenyl) benzoate (PubChem CID 836527) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2-methyl-5-propan-2-ylphenyl) benzoate.

Molecular Properties

Compound Name(2-methyl-5-propan-2-ylphenyl) benzoate
PubChem CID836527
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name(2-methyl-5-propan-2-ylphenyl) benzoate
SMILESCc1ccc(C(C)C)cc1OC(=O)c1ccccc1
InChIInChI=1S/C17H18O2/c1-12(2)15-10-9-13(3)16(11-15)19-17(18)14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeyRJHHOBBLJXRSDO-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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Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-propan-2-ylphenyl) benzoate?
The IUPAC name of (2-methyl-5-propan-2-ylphenyl) benzoate (CID 836527) is (2-methyl-5-propan-2-ylphenyl) benzoate.
What is the SMILES notation for (2-methyl-5-propan-2-ylphenyl) benzoate?
The canonical SMILES for (2-methyl-5-propan-2-ylphenyl) benzoate is Cc1ccc(C(C)C)cc1OC(=O)c1ccccc1.
What is the InChIKey of (2-methyl-5-propan-2-ylphenyl) benzoate?
The InChIKey is RJHHOBBLJXRSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-12(2)15-10-9-13(3)16(11-15)19-17(18)14-7-5-4-6-8-14/h4-12H,1-3H3.
What are the key properties of (2-methyl-5-propan-2-ylphenyl) benzoate?
(2-methyl-5-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 (2-methyl-5-propan-2-ylphenyl) benzoate is sourced from PubChem (CID 836527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).