4-methyl-2-propan-2-ylbenzoate

C11H13O2- — CID 23454400

IUPAC4-methyl-2-propan-2-ylbenzoate
SMILESCc1ccc(C(=O)[O-])c(C(C)C)c1
InChIInChI=1S/C11H14O2/c1-7(2)10-6-8(3)4-5-9(10)11(12)13/h4-7H,1-3H3,(H,12,13)/p-1
InChIKeyGVBJKJCRWZWRTC-UHFFFAOYSA-M
MW177.22 g/mol
LogP1.48
Rot. Bonds2

About 4-methyl-2-propan-2-ylbenzoate

4-methyl-2-propan-2-ylbenzoate (PubChem CID 23454400) has the molecular formula C11H13O2- and a molecular weight of 177.22 g/mol. Its IUPAC name is 4-methyl-2-propan-2-ylbenzoate.

Molecular Properties

Compound Name4-methyl-2-propan-2-ylbenzoate
PubChem CID23454400
Molecular FormulaC11H13O2-
Molecular Weight177.22 g/mol
Exact Mass177.09
IUPAC Name4-methyl-2-propan-2-ylbenzoate
SMILESCc1ccc(C(=O)[O-])c(C(C)C)c1
InChIInChI=1S/C11H14O2/c1-7(2)10-6-8(3)4-5-9(10)11(12)13/h4-7H,1-3H3,(H,12,13)/p-1
InChIKeyGVBJKJCRWZWRTC-UHFFFAOYSA-M
XLogP1.48
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

dipotassium;4-methylphthalate
CID 140576906
aluminum tris(2,5-dimethylbenzoate)
CID 22604903
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CID 67715339
methyl 5-iodo-4-methyl-2-propan-2-ylbenzoate;methyl 4-methyl-2-propan-2-ylbenzoate
CID 158441618
potassium 2-hydroxy-5-methylbenzoate
CID 67847974
sodium 2-hydroxy-3,4-di(propan-2-yl)benzoate
CID 159643835
4-methyl-1-(4-methyl-2-propan-2-ylphenyl)-2-propan-2-ylbenzene
CID 20697925
(5-methyl-2-propan-2-ylphenyl)-phenylmethanone
CID 617254
2-chloro-1-[2-(difluoromethyl)-4-methylphenyl]propan-1-one
CID 131415282
4-methyl-1-(4-methyl-2-propan-2-ylphenyl)sulfanyl-2-propan-2-ylbenzene
CID 156775921
1,2-bis(4-hydroxy-2-propan-2-ylphenyl)ethane-1,2-dione
CID 21279175
4-methyl-1-(4-methyl-2-propan-2-ylphenyl)sulfonyl-2-propan-2-ylbenzene
CID 54063332

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-propan-2-ylbenzoate?
The IUPAC name of 4-methyl-2-propan-2-ylbenzoate (CID 23454400) is 4-methyl-2-propan-2-ylbenzoate.
What is the SMILES notation for 4-methyl-2-propan-2-ylbenzoate?
The canonical SMILES for 4-methyl-2-propan-2-ylbenzoate is Cc1ccc(C(=O)[O-])c(C(C)C)c1.
What is the InChIKey of 4-methyl-2-propan-2-ylbenzoate?
The InChIKey is GVBJKJCRWZWRTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O2/c1-7(2)10-6-8(3)4-5-9(10)11(12)13/h4-7H,1-3H3,(H,12,13)/p-1.
What are the key properties of 4-methyl-2-propan-2-ylbenzoate?
4-methyl-2-propan-2-ylbenzoate has a molecular weight of 177.22 g/mol, XLogP of 1.48, 2 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-ylbenzoate is sourced from PubChem (CID 23454400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).