(4-methyl-2-propan-2-ylphenyl) 2-methylpropanoate

C14H20O2 — CID 6429038

IUPAC(4-methyl-2-propan-2-ylphenyl) 2-methylpropanoate
SMILESCc1ccc(OC(=O)C(C)C)c(C(C)C)c1
InChIInChI=1S/C14H20O2/c1-9(2)12-8-11(5)6-7-13(12)16-14(15)10(3)4/h6-10H,1-5H3
InChIKeyPASNZDGKKJGHIH-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.68
Rot. Bonds3

About (4-methyl-2-propan-2-ylphenyl) 2-methylpropanoate

(4-methyl-2-propan-2-ylphenyl) 2-methylpropanoate (PubChem CID 6429038) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (4-methyl-2-propan-2-ylphenyl) 2-methylpropanoate.

Molecular Properties

Compound Name(4-methyl-2-propan-2-ylphenyl) 2-methylpropanoate
PubChem CID6429038
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(4-methyl-2-propan-2-ylphenyl) 2-methylpropanoate
SMILESCc1ccc(OC(=O)C(C)C)c(C(C)C)c1
InChIInChI=1S/C14H20O2/c1-9(2)12-8-11(5)6-7-13(12)16-14(15)10(3)4/h6-10H,1-5H3
InChIKeyPASNZDGKKJGHIH-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.68
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 (4-methyl-2-propan-2-ylphenyl) 2-methylpropanoate?
The IUPAC name of (4-methyl-2-propan-2-ylphenyl) 2-methylpropanoate (CID 6429038) is (4-methyl-2-propan-2-ylphenyl) 2-methylpropanoate.
What is the SMILES notation for (4-methyl-2-propan-2-ylphenyl) 2-methylpropanoate?
The canonical SMILES for (4-methyl-2-propan-2-ylphenyl) 2-methylpropanoate is Cc1ccc(OC(=O)C(C)C)c(C(C)C)c1.
What is the InChIKey of (4-methyl-2-propan-2-ylphenyl) 2-methylpropanoate?
The InChIKey is PASNZDGKKJGHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-9(2)12-8-11(5)6-7-13(12)16-14(15)10(3)4/h6-10H,1-5H3.
What are the key properties of (4-methyl-2-propan-2-ylphenyl) 2-methylpropanoate?
(4-methyl-2-propan-2-ylphenyl) 2-methylpropanoate has a molecular weight of 220.31 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-propan-2-ylphenyl) 2-methylpropanoate is sourced from PubChem (CID 6429038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).