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

C13H18O2 — CID 122674718

IUPAC(4-propan-2-ylphenyl) 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C13H18O2/c1-9(2)11-5-7-12(8-6-11)15-13(14)10(3)4/h5-10H,1-4H3
InChIKeyXUADOKWEEQXSNV-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.37
Rot. Bonds3

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

(4-propan-2-ylphenyl) 2-methylpropanoate (PubChem CID 122674718) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 2-methylpropanoate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 2-methylpropanoate
PubChem CID122674718
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(4-propan-2-ylphenyl) 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C13H18O2/c1-9(2)11-5-7-12(8-6-11)15-13(14)10(3)4/h5-10H,1-4H3
InChIKeyXUADOKWEEQXSNV-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.37
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

[4-(4-propan-2-ylphenyl)phenyl] 2-methylpropanoate
CID 89484565
(4-propan-2-ylphenyl) carbamate
CID 57008477
(4-aminophenyl) 2-methylpropanoate;hydrochloride
CID 174366284
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541
[7-(2-methylpropanoyloxy)naphthalen-2-yl] 2-methylpropanoate
CID 4011744
(4-propan-2-ylphenyl) (Z)-4-amino-4-oxobut-2-enoate
CID 67832284
[4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium
CID 156684285
(4-propan-2-ylphenyl) 2-phenylacetate
CID 917902
[3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate
CID 118041943
(4-propanoylphenyl) 2-methylpropanoate
CID 19170731
(4-propan-2-ylphenyl)methyl 2-methylpropanoate
CID 58781802
(4-methylphenyl) 4-propan-2-ylbenzoate
CID 1406523

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 2-methylpropanoate?
The IUPAC name of (4-propan-2-ylphenyl) 2-methylpropanoate (CID 122674718) is (4-propan-2-ylphenyl) 2-methylpropanoate.
What is the SMILES notation for (4-propan-2-ylphenyl) 2-methylpropanoate?
The canonical SMILES for (4-propan-2-ylphenyl) 2-methylpropanoate is CC(C)C(=O)Oc1ccc(C(C)C)cc1.
What is the InChIKey of (4-propan-2-ylphenyl) 2-methylpropanoate?
The InChIKey is XUADOKWEEQXSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-9(2)11-5-7-12(8-6-11)15-13(14)10(3)4/h5-10H,1-4H3.
What are the key properties of (4-propan-2-ylphenyl) 2-methylpropanoate?
(4-propan-2-ylphenyl) 2-methylpropanoate has a molecular weight of 206.28 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 2-methylpropanoate is sourced from PubChem (CID 122674718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).