2-hydroxy-4-pentan-3-ylbenzoic acid

C12H16O3 — CID 126760292

IUPAC2-hydroxy-4-pentan-3-ylbenzoic acid
SMILESCCC(CC)c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C12H16O3/c1-3-8(4-2)9-5-6-10(12(14)15)11(13)7-9/h5-8,13H,3-4H2,1-2H3,(H,14,15)
InChIKeyBWUAHMSZWBPSIW-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.99
Rot. Bonds4

About 2-hydroxy-4-pentan-3-ylbenzoic acid

2-hydroxy-4-pentan-3-ylbenzoic acid (PubChem CID 126760292) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-hydroxy-4-pentan-3-ylbenzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-pentan-3-ylbenzoic acid
PubChem CID126760292
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-hydroxy-4-pentan-3-ylbenzoic acid
SMILESCCC(CC)c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C12H16O3/c1-3-8(4-2)9-5-6-10(12(14)15)11(13)7-9/h5-8,13H,3-4H2,1-2H3,(H,14,15)
InChIKeyBWUAHMSZWBPSIW-UHFFFAOYSA-N
XLogP2.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-butan-2-yl-2-hydroxybenzoic acid
CID 54169876
4-butyl-2-hydroxybenzoic acid
CID 14895249
4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid
CID 90075851
2-oxo-7-pentan-3-yl-1H-quinoline-3-carboxylic acid
CID 176988746
4-[3-(3,4-dihydroxyphenyl)pentoxy]-2-hydroxy-3-propylbenzoic acid
CID 67864173
4-(2,6-dimethylheptan-4-yl)phthalic acid
CID 175002799
2,4-dihydroxybenzoic acid
CID 1491
2-hydroxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 19857055
butan-2-ylbenzene;4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid
CID 158505754
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
4-(4-ethylsulfanylphenyl)-2-hydroxybenzoic acid
CID 53227307
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-pentan-3-ylbenzoic acid?
The IUPAC name of 2-hydroxy-4-pentan-3-ylbenzoic acid (CID 126760292) is 2-hydroxy-4-pentan-3-ylbenzoic acid.
What is the SMILES notation for 2-hydroxy-4-pentan-3-ylbenzoic acid?
The canonical SMILES for 2-hydroxy-4-pentan-3-ylbenzoic acid is CCC(CC)c1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 2-hydroxy-4-pentan-3-ylbenzoic acid?
The InChIKey is BWUAHMSZWBPSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-8(4-2)9-5-6-10(12(14)15)11(13)7-9/h5-8,13H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 2-hydroxy-4-pentan-3-ylbenzoic acid?
2-hydroxy-4-pentan-3-ylbenzoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-pentan-3-ylbenzoic acid is sourced from PubChem (CID 126760292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).