3-(3-hydroxypentyl)benzoic acid

C12H16O3 — CID 174536442

IUPAC3-(3-hydroxypentyl)benzoic acid
SMILESCCC(O)CCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H16O3/c1-2-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-5,8,11,13H,2,6-7H2,1H3,(H,14,15)
InChIKeySFXRRBOMCKZQJX-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.09
Rot. Bonds5

About 3-(3-hydroxypentyl)benzoic acid

3-(3-hydroxypentyl)benzoic acid (PubChem CID 174536442) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(3-hydroxypentyl)benzoic acid.

Molecular Properties

Compound Name3-(3-hydroxypentyl)benzoic acid
PubChem CID174536442
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-(3-hydroxypentyl)benzoic acid
SMILESCCC(O)CCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H16O3/c1-2-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-5,8,11,13H,2,6-7H2,1H3,(H,14,15)
InChIKeySFXRRBOMCKZQJX-UHFFFAOYSA-N
XLogP2.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-hydroxypentylamino)methyl]benzoic acid
CID 103267667
3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid
CID 125468319
3-(3-hydroxypentyl)phenol
CID 21193621
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
3-(3-methoxyoctyl)benzoic acid
CID 175029546
3-ethylbenzoic acid;propane
CID 177324794
3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid
CID 18682979
3-(2-methylsulfanylethyl)benzoic acid
CID 115020753
3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid
CID 63795309
3-(3-amino-2-hydroxypropyl)benzoic acid
CID 83442546
3-(2-fluoropropyl)benzoic acid
CID 84658380
3-[3-[3-(dihydroxymethyl)phenyl]-1-hydroxypropyl]benzoic acid
CID 18682986

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypentyl)benzoic acid?
The IUPAC name of 3-(3-hydroxypentyl)benzoic acid (CID 174536442) is 3-(3-hydroxypentyl)benzoic acid.
What is the SMILES notation for 3-(3-hydroxypentyl)benzoic acid?
The canonical SMILES for 3-(3-hydroxypentyl)benzoic acid is CCC(O)CCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(3-hydroxypentyl)benzoic acid?
The InChIKey is SFXRRBOMCKZQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-5,8,11,13H,2,6-7H2,1H3,(H,14,15).
What are the key properties of 3-(3-hydroxypentyl)benzoic acid?
3-(3-hydroxypentyl)benzoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypentyl)benzoic acid is sourced from PubChem (CID 174536442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).