3-(1,4-dihydroxypentyl)benzene-1,2-diol

C11H16O4 — CID 18798728

IUPAC3-(1,4-dihydroxypentyl)benzene-1,2-diol
SMILESCC(O)CCC(O)c1cccc(O)c1O
InChIInChI=1S/C11H16O4/c1-7(12)5-6-9(13)8-3-2-4-10(14)11(8)15/h2-4,7,9,12-15H,5-6H2,1H3
InChIKeyHVQIYQUAOGWWPT-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.29
Rot. Bonds4

About 3-(1,4-dihydroxypentyl)benzene-1,2-diol

3-(1,4-dihydroxypentyl)benzene-1,2-diol (PubChem CID 18798728) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-(1,4-dihydroxypentyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(1,4-dihydroxypentyl)benzene-1,2-diol
PubChem CID18798728
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name3-(1,4-dihydroxypentyl)benzene-1,2-diol
SMILESCC(O)CCC(O)c1cccc(O)c1O
InChIInChI=1S/C11H16O4/c1-7(12)5-6-9(13)8-3-2-4-10(14)11(8)15/h2-4,7,9,12-15H,5-6H2,1H3
InChIKeyHVQIYQUAOGWWPT-UHFFFAOYSA-N
XLogP1.29
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-hydroxypropyl]benzene-1,2-diol
CID 11229010
3-(dihydroxymethyl)benzene-1,2-diol
CID 22263395
3-(2-hydroxypentan-3-yl)benzene-1,2-diol
CID 174450984
3-undecan-2-ylbenzene-1,2-diol
CID 139758320
(4R)-1-phenylpentane-1,4-diol
CID 13204353
3-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol;hydrochloride
CID 171261358
benzene-1,2,3-triol
CID 87074018
3-[(1S)-1-amino-3-methylbutyl]benzene-1,2-diol;hydrochloride
CID 171220532
3-(1-phenylpropyl)benzene-1,2-diol
CID 139729676
2-(2,3-dihydroxyphenyl)propanenitrile
CID 131537955
3-[bis(2-hydroxyphenyl)methyl]benzene-1,2-diol
CID 18764787
2-(1-aminopropan-2-yl)phenol
CID 3028046

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dihydroxypentyl)benzene-1,2-diol?
The IUPAC name of 3-(1,4-dihydroxypentyl)benzene-1,2-diol (CID 18798728) is 3-(1,4-dihydroxypentyl)benzene-1,2-diol.
What is the SMILES notation for 3-(1,4-dihydroxypentyl)benzene-1,2-diol?
The canonical SMILES for 3-(1,4-dihydroxypentyl)benzene-1,2-diol is CC(O)CCC(O)c1cccc(O)c1O.
What is the InChIKey of 3-(1,4-dihydroxypentyl)benzene-1,2-diol?
The InChIKey is HVQIYQUAOGWWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(12)5-6-9(13)8-3-2-4-10(14)11(8)15/h2-4,7,9,12-15H,5-6H2,1H3.
What are the key properties of 3-(1,4-dihydroxypentyl)benzene-1,2-diol?
3-(1,4-dihydroxypentyl)benzene-1,2-diol has a molecular weight of 212.25 g/mol, XLogP of 1.29, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dihydroxypentyl)benzene-1,2-diol is sourced from PubChem (CID 18798728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).