3-(1,5-dihydroxyhexyl)benzoic acid

C13H18O4 — CID 175571650

IUPAC3-(1,5-dihydroxyhexyl)benzoic acid
SMILESCC(O)CCCC(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H18O4/c1-9(14)4-2-7-12(15)10-5-3-6-11(8-10)13(16)17/h3,5-6,8-9,12,14-15H,2,4,7H2,1H3,(H,16,17)
InChIKeyTVQGMZMEGBUJPN-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.97
Rot. Bonds6

About 3-(1,5-dihydroxyhexyl)benzoic acid

3-(1,5-dihydroxyhexyl)benzoic acid (PubChem CID 175571650) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-(1,5-dihydroxyhexyl)benzoic acid.

Molecular Properties

Compound Name3-(1,5-dihydroxyhexyl)benzoic acid
PubChem CID175571650
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-(1,5-dihydroxyhexyl)benzoic acid
SMILESCC(O)CCCC(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H18O4/c1-9(14)4-2-7-12(15)10-5-3-6-11(8-10)13(16)17/h3,5-6,8-9,12,14-15H,2,4,7H2,1H3,(H,16,17)
InChIKeyTVQGMZMEGBUJPN-UHFFFAOYSA-N
XLogP1.97
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[3-(dihydroxymethyl)phenyl]-1-hydroxypropyl]benzoic acid
CID 18682986
3-[(2R)-3-methylbutan-2-yl]benzoic acid
CID 167265147
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid
CID 130673379
3-(1-aminopropan-2-yl)benzoic acid
CID 55255769
3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid
CID 125468319
3-(3-hydroxybutylamino)benzoic acid
CID 102823082
benzene-1,3-dicarboxylic acid;bis(4-methylhexane-1,1-diol)
CID 70538106
benzoic acid;butane-1,3-diol
CID 66626965
3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid
CID 170914123
(4R)-1-phenylpentane-1,4-diol
CID 13204353
3-[1-(3-tert-butylphenyl)ethyl]benzoic acid
CID 175005930

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dihydroxyhexyl)benzoic acid?
The IUPAC name of 3-(1,5-dihydroxyhexyl)benzoic acid (CID 175571650) is 3-(1,5-dihydroxyhexyl)benzoic acid.
What is the SMILES notation for 3-(1,5-dihydroxyhexyl)benzoic acid?
The canonical SMILES for 3-(1,5-dihydroxyhexyl)benzoic acid is CC(O)CCCC(O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(1,5-dihydroxyhexyl)benzoic acid?
The InChIKey is TVQGMZMEGBUJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-9(14)4-2-7-12(15)10-5-3-6-11(8-10)13(16)17/h3,5-6,8-9,12,14-15H,2,4,7H2,1H3,(H,16,17).
What are the key properties of 3-(1,5-dihydroxyhexyl)benzoic acid?
3-(1,5-dihydroxyhexyl)benzoic acid has a molecular weight of 238.28 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dihydroxyhexyl)benzoic acid is sourced from PubChem (CID 175571650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).