2-methyl-4-propan-2-ylbenzoic acid

C11H14O2 — CID 22444417

IUPAC2-methyl-4-propan-2-ylbenzoic acid
SMILESCc1cc(C(C)C)ccc1C(=O)O
InChIInChI=1S/C11H14O2/c1-7(2)9-4-5-10(11(12)13)8(3)6-9/h4-7H,1-3H3,(H,12,13)
InChIKeyBKDBWHLVQZFSEJ-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.82
Rot. Bonds2

About 2-methyl-4-propan-2-ylbenzoic acid

2-methyl-4-propan-2-ylbenzoic acid (PubChem CID 22444417) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-methyl-4-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name2-methyl-4-propan-2-ylbenzoic acid
PubChem CID22444417
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-methyl-4-propan-2-ylbenzoic acid
SMILESCc1cc(C(C)C)ccc1C(=O)O
InChIInChI=1S/C11H14O2/c1-7(2)9-4-5-10(11(12)13)8(3)6-9/h4-7H,1-3H3,(H,12,13)
InChIKeyBKDBWHLVQZFSEJ-UHFFFAOYSA-N
XLogP2.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride
CID 66868233
4-(1-amino-2-oxopropyl)-2-methylbenzoic acid
CID 69415737
4-(1-acetamidoethyl)-2-methylbenzoic acid
CID 66897656
2-iodo-4-propan-2-ylbenzoic acid
CID 131312155
2-tert-butyl-4-propan-2-ylbenzoic acid
CID 70422407
2-methyl-4-[3-oxo-5-(4-propan-2-ylphenyl)pentyl]benzoic acid
CID 70377931
1-(4-carboxy-3-methylphenyl)ethylimino-iminoazanium
CID 131985959
2-hydroxy-5-propan-2-ylbenzoic acid
CID 12540049
2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid
CID 123556870
2-(2-methyl-4-propan-2-ylphenoxy)benzoic acid
CID 175986634
4-propan-2-yl-2-propan-2-yloxybenzoic acid
CID 164827443
cyano 2-methyl-4-propan-2-ylbenzoate
CID 175893881

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-propan-2-ylbenzoic acid?
The IUPAC name of 2-methyl-4-propan-2-ylbenzoic acid (CID 22444417) is 2-methyl-4-propan-2-ylbenzoic acid.
What is the SMILES notation for 2-methyl-4-propan-2-ylbenzoic acid?
The canonical SMILES for 2-methyl-4-propan-2-ylbenzoic acid is Cc1cc(C(C)C)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-propan-2-ylbenzoic acid?
The InChIKey is BKDBWHLVQZFSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-7(2)9-4-5-10(11(12)13)8(3)6-9/h4-7H,1-3H3,(H,12,13).
What are the key properties of 2-methyl-4-propan-2-ylbenzoic acid?
2-methyl-4-propan-2-ylbenzoic acid has a molecular weight of 178.23 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propan-2-ylbenzoic acid is sourced from PubChem (CID 22444417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).