(5-methyl-2-propan-2-ylphenyl) 4-methylbenzoate

C18H20O2 — CID 835555

IUPAC(5-methyl-2-propan-2-ylphenyl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(C)ccc2C(C)C)cc1
InChIInChI=1S/C18H20O2/c1-12(2)16-10-7-14(4)11-17(16)20-18(19)15-8-5-13(3)6-9-15/h5-12H,1-4H3
InChIKeyCCDYBYFSVMDKQZ-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.65
Rot. Bonds3

About (5-methyl-2-propan-2-ylphenyl) 4-methylbenzoate

(5-methyl-2-propan-2-ylphenyl) 4-methylbenzoate (PubChem CID 835555) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 4-methylbenzoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 4-methylbenzoate
PubChem CID835555
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(C)ccc2C(C)C)cc1
InChIInChI=1S/C18H20O2/c1-12(2)16-10-7-14(4)11-17(16)20-18(19)15-8-5-13(3)6-9-15/h5-12H,1-4H3
InChIKeyCCDYBYFSVMDKQZ-UHFFFAOYSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.65
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 (5-methyl-2-propan-2-ylphenyl) 4-methylbenzoate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 4-methylbenzoate (CID 835555) is (5-methyl-2-propan-2-ylphenyl) 4-methylbenzoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 4-methylbenzoate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 4-methylbenzoate is Cc1ccc(C(=O)Oc2cc(C)ccc2C(C)C)cc1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 4-methylbenzoate?
The InChIKey is CCDYBYFSVMDKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-12(2)16-10-7-14(4)11-17(16)20-18(19)15-8-5-13(3)6-9-15/h5-12H,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 4-methylbenzoate?
(5-methyl-2-propan-2-ylphenyl) 4-methylbenzoate has a molecular weight of 268.36 g/mol, XLogP of 4.65, 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) 4-methylbenzoate is sourced from PubChem (CID 835555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).