3-(2-hydroxypentan-3-yl)benzene-1,2-diol

C11H16O3 — CID 174450984

IUPAC3-(2-hydroxypentan-3-yl)benzene-1,2-diol
SMILESCCC(c1cccc(O)c1O)C(C)O
InChIInChI=1S/C11H16O3/c1-3-8(7(2)12)9-5-4-6-10(13)11(9)14/h4-8,12-14H,3H2,1-2H3
InChIKeyCPGZVGNGQIQMEE-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.97
Rot. Bonds3

About 3-(2-hydroxypentan-3-yl)benzene-1,2-diol

3-(2-hydroxypentan-3-yl)benzene-1,2-diol (PubChem CID 174450984) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-(2-hydroxypentan-3-yl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(2-hydroxypentan-3-yl)benzene-1,2-diol
PubChem CID174450984
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-(2-hydroxypentan-3-yl)benzene-1,2-diol
SMILESCCC(c1cccc(O)c1O)C(C)O
InChIInChI=1S/C11H16O3/c1-3-8(7(2)12)9-5-4-6-10(13)11(9)14/h4-8,12-14H,3H2,1-2H3
InChIKeyCPGZVGNGQIQMEE-UHFFFAOYSA-N
XLogP1.97
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(4-hydroxyhex-5-en-3-yl)benzene-1,2-diol
CID 174741450
3-[(1R)-1-hydroxypropyl]benzene-1,2-diol
CID 11229010
3-(1-phenylpropyl)benzene-1,2-diol
CID 139729676
3-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol;hydrochloride
CID 171261358
3-(dihydroxymethyl)benzene-1,2-diol
CID 22263395
3-(1-trimethylsilylpropyl)benzene-1,2-diol
CID 174652622
3-(1,4-dihydroxypentyl)benzene-1,2-diol
CID 18798728
3-(2-methylsulfonylphenyl)pentan-2-ol
CID 63201177
2-(2,3-dihydroxyphenyl)butanoic acid
CID 19428811
(2S)-3-phenylpentan-2-ol
CID 45048673
ethyl 2-(2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 10198230
3-undecan-2-ylbenzene-1,2-diol
CID 139758320

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypentan-3-yl)benzene-1,2-diol?
The IUPAC name of 3-(2-hydroxypentan-3-yl)benzene-1,2-diol (CID 174450984) is 3-(2-hydroxypentan-3-yl)benzene-1,2-diol.
What is the SMILES notation for 3-(2-hydroxypentan-3-yl)benzene-1,2-diol?
The canonical SMILES for 3-(2-hydroxypentan-3-yl)benzene-1,2-diol is CCC(c1cccc(O)c1O)C(C)O.
What is the InChIKey of 3-(2-hydroxypentan-3-yl)benzene-1,2-diol?
The InChIKey is CPGZVGNGQIQMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-8(7(2)12)9-5-4-6-10(13)11(9)14/h4-8,12-14H,3H2,1-2H3.
What are the key properties of 3-(2-hydroxypentan-3-yl)benzene-1,2-diol?
3-(2-hydroxypentan-3-yl)benzene-1,2-diol has a molecular weight of 196.25 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypentan-3-yl)benzene-1,2-diol is sourced from PubChem (CID 174450984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).