4-methyl-3-propan-2-ylbenzoic acid

C11H14O2 — CID 23530580

IUPAC4-methyl-3-propan-2-ylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C(C)C
InChIInChI=1S/C11H14O2/c1-7(2)10-6-9(11(12)13)5-4-8(10)3/h4-7H,1-3H3,(H,12,13)
InChIKeyASLZGVZZQABSNL-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.82
Rot. Bonds2

About 4-methyl-3-propan-2-ylbenzoic acid

4-methyl-3-propan-2-ylbenzoic acid (PubChem CID 23530580) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-methyl-3-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name4-methyl-3-propan-2-ylbenzoic acid
PubChem CID23530580
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name4-methyl-3-propan-2-ylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C(C)C
InChIInChI=1S/C11H14O2/c1-7(2)10-6-9(11(12)13)5-4-8(10)3/h4-7H,1-3H3,(H,12,13)
InChIKeyASLZGVZZQABSNL-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

3-(1-hydroxyethyl)-4-methylbenzoic acid
CID 83387982
3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid
CID 66510614
4-methyl-3-[1-(thietan-2-yl)ethyl]benzoic acid
CID 134384719
4-methyl-3-(4-propan-2-ylphenyl)benzoic acid
CID 67519519
3-[(1R)-1-aminoprop-2-enyl]-4-methylbenzoic acid
CID 55274508
3-(2-hydroxypropan-2-yl)-4-methylbenzoic acid
CID 83384782
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid
CID 171894105
3-methoxy-4-propan-2-ylbenzoic acid
CID 20750185
4-hydroxybenzoic acid;4-hydroxy-3,5-di(propan-2-yl)benzoic acid
CID 159385811
1,3-dihydroisoindol-2-yl-(4-methyl-3-propan-2-ylphenyl)methanone
CID 71108646
4-methyl-3-propan-2-ylbenzenesulfonic acid
CID 18705549
4-(methoxymethoxy)-3-propan-2-ylbenzoic acid
CID 164892352

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-propan-2-ylbenzoic acid?
The IUPAC name of 4-methyl-3-propan-2-ylbenzoic acid (CID 23530580) is 4-methyl-3-propan-2-ylbenzoic acid.
What is the SMILES notation for 4-methyl-3-propan-2-ylbenzoic acid?
The canonical SMILES for 4-methyl-3-propan-2-ylbenzoic acid is Cc1ccc(C(=O)O)cc1C(C)C.
What is the InChIKey of 4-methyl-3-propan-2-ylbenzoic acid?
The InChIKey is ASLZGVZZQABSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-7(2)10-6-9(11(12)13)5-4-8(10)3/h4-7H,1-3H3,(H,12,13).
What are the key properties of 4-methyl-3-propan-2-ylbenzoic acid?
4-methyl-3-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 4-methyl-3-propan-2-ylbenzoic acid is sourced from PubChem (CID 23530580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).